ID: ALA4530772

Max Phase: Preclinical

Molecular Formula: C27H31N5O2S2

Molecular Weight: 521.71

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCCc1ccccc1)NC1CCCCC1

Standard InChI:  InChI=1S/C27H31N5O2S2/c33-25(28-21-13-5-2-6-14-21)19-35-26-30-29-24(31(26)17-9-12-20-10-3-1-4-11-20)18-32-22-15-7-8-16-23(22)36-27(32)34/h1,3-4,7-8,10-11,15-16,21H,2,5-6,9,12-14,17-19H2,(H,28,33)

Standard InChI Key:  DWCUFXNQPXDQLU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 521.71

Molecular Weight (Monoisotopic): 521.1919

AlogP: 4.88

#Rotatable Bonds: 10

Polar Surface Area: 81.81

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.06

CX LogP: 4.95

CX LogD: 4.95

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -2.05

References

1. Roberti M, Schipani F, Bagnolini G, Milano D, Giacomini E, Falchi F, Balboni A, Manerba M, Farabegoli F, De Franco F, Robertson J, Minucci S, Pallavicini I, Di Stefano G, Girotto S, Pellicciari R, Cavalli A..  (2019)  Rad51/BRCA2 disruptors inhibit homologous recombination and synergize with olaparib in pancreatic cancer cells.,  165  [PMID:30660828] [10.1016/j.ejmech.2019.01.008]

Source

Source(1):

• Scientific Literature