ID: ALA1502014
Chembl Id: CHEMBL1502014
PubChem CID: 15944971
Max Phase: Preclinical
Molecular Formula: C28H16BrNOS
Molecular Weight: 414.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1ccccc1)c1c2c(cc3sc4ccccc4[n+]13)-c1cccc3cccc-2c13.[Br-]
Standard InChI: InChI=1S/C28H16NOS.BrH/c30-28(18-8-2-1-3-9-18)27-26-20-13-7-11-17-10-6-12-19(25(17)20)21(26)16-24-29(27)22-14-4-5-15-23(22)31-24;/h1-16H;1H/q+1;/p-1
Standard InChI Key: HJFAOSUMJYNIBB-UHFFFAOYSA-M
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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: 414.51 | Molecular Weight (Monoisotopic): 414.0947 | AlogP: 6.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 21.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.15 | CX LogD: 4.15 |
| Aromatic Rings: 6 | Heavy Atoms: 31 | QED Weighted: 0.23 | Np Likeness Score: -0.21 |
| 1. PubChem BioAssay data set, |
Source(1):
