ID: ALA3415473

Max Phase: Preclinical

Molecular Formula: C23H20N2O2S

Molecular Weight: 388.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(Cc1ccccc1)N1Cc2ccccc2[C@@H]1c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C23H20N2O2S/c26-28(27,16-17-8-2-1-3-9-17)25-15-18-10-4-5-11-19(18)23(25)21-14-24-22-13-7-6-12-20(21)22/h1-14,23-24H,15-16H2/t23-/m1/s1

Standard InChI Key:  WCZRIPJXOMUAPT-HSZRJFAPSA-N

Molecule Features

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

Properties

Molecular Weight: 388.49

Molecular Weight (Monoisotopic): 388.1245

AlogP: 4.60

#Rotatable Bonds: 4

Polar Surface Area: 53.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.15

CX LogD: 4.15

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -0.77

References

1. Zhu J, Chen H, Guo XE, Qiu XL, Hu CM, Chamberlin AR, Lee WH..  (2015)  Synthesis, molecular modeling, and biological evaluation of novel RAD51 inhibitors.,  96  [PMID:25874343] [10.1016/j.ejmech.2015.04.021]

Source

Source(1):

• Scientific Literature