ID: ALA1578127
Chembl Id: CHEMBL1578127
PubChem CID: 2398549
Max Phase: Preclinical
Molecular Formula: C27H21N5O3S
Molecular Weight: 495.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(N2C(=O)/C(=C\Nc3ccccc3-c3nnc(S)nc3O)c3ccccc3C2=O)cc1C
Standard InChI: InChI=1S/C27H21N5O3S/c1-15-11-12-17(13-16(15)2)32-25(34)19-8-4-3-7-18(19)21(26(32)35)14-28-22-10-6-5-9-20(22)23-24(33)29-27(36)31-30-23/h3-14,28H,1-2H3,(H2,29,31,33,36)/b21-14-
Standard InChI Key: YOSHIZWQPRBRCO-STZFKDTASA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
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| Molecular Weight: 495.56 | Molecular Weight (Monoisotopic): 495.1365 | AlogP: 4.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 108.31 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.26 | CX Basic pKa: 0.48 | CX LogP: 5.21 | CX LogD: 5.20 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.21 | Np Likeness Score: -1.46 |
| 1. PubChem BioAssay data set, |
Source(1):
