ID: ALA5076401

Max Phase: Preclinical

Molecular Formula: C30H30N8O3S2

Molecular Weight: 614.76

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(-c2nc(SCc3ccc4ccccc4c3)nc(Sc3nnnn3CCN(C)C)c2C#N)cc(OC)c1OC

Standard InChI:  InChI=1S/C30H30N8O3S2/c1-37(2)12-13-38-30(34-35-36-38)43-28-23(17-31)26(22-15-24(39-3)27(41-5)25(16-22)40-4)32-29(33-28)42-18-19-10-11-20-8-6-7-9-21(20)14-19/h6-11,14-16H,12-13,18H2,1-5H3

Standard InChI Key:  NLAXDJPKEZXJJM-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: 614.76

Molecular Weight (Monoisotopic): 614.1882

AlogP: 5.19

#Rotatable Bonds: 12

Polar Surface Area: 124.10

Molecular Species: NEUTRAL

HBA: 13

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 8.33

CX LogP: 6.25

CX LogD: 5.27

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.10

Np Likeness Score: -1.66

References

1. He ZX, An Q, Wei B, Zhou WJ, Wei BF, Gong YP, Zhang X, Gao G, Dong GJ, Huo JL, Zhang XH, Yang FF, Liu HM, Ma LY, Zhao W..  (2022)  Discovery of Potent and Selective 2-(Benzylthio)pyrimidine-based DCN1-UBC12 Inhibitors for Anticardiac Fibrotic Effects.,  65  (1.0): [PMID:34939411] [10.1021/acs.jmedchem.1c01207]

Source

Source(1):

• Scientific Literature