| CAS Number | 1422269-30-4 |
| Catalog Number | AG01DU9T(AGN-PC-0WGD4M) |
| Chemical Name | ML-18 |
| IUPAC Name | (2S)-3-(1H-indol-3-yl)-N-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(4-nitrophenyl)carbamoylamino]propanamide |
| InChI | InChI=1S/C32H35N5O5/c1-42-26-15-9-23(10-16-26)32(17-5-2-6-18-32)21-34-30(38)29(19-22-20-33-28-8-4-3-7-27(22)28)36-31(39)35-24-11-13-25(14-12-24)37(40)41/h3-4,7-16,20,29,33H,2,5-6,17-19,21H2,1H3,(H,34,38)(H2,35,36,39)/t29-/m0/s1 |
| InChI Key | JOKVJNCYOSFDGC-LJAQVGFWSA-N |
| MDL Number | MFCD30182327 |
| Molecular Formula | C32H35N5O5 |
| Molecular Weight | 569.6508 |
| SMILES | COC1=CC=C(C=C1)C1(CNC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)NC2=CC=C(C=C2)[N+]([O-])=O)CCCCC1 |
| Synonyms | ML-18,
1422269-30-4,
ML 18,
GTPL8505,
AKOS027470221,
ZINC263621864,
CS-6869,
HY-101844,
ML-18,,ML18,ML-18,ML 18,BRS-3 antagonist,1422269-30-4,
(?S)-N-[[1-(4-Methoxyphenyl)cyclohexyl]methyl-?-[[[(4-nitrophenyl)amino]carbonyl]amino]-1H-indole-3-propanamide,
(2S)-3-(1H-indol-3-yl)-N-{[1-(4-methoxyphenyl)cyclohexyl]methyl}-2-{[(4-nitrophenyl)carbamoyl]amino}propanamide,
D0RF6M,
|
| Complexity | 906 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 569.264g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 42 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 569.662g/mol |
| Monoisotopic Mass | 569.264g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 141A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.1 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
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Hazard Class
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\N
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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\N
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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\N
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Certificate of Analysis
Lot Number