ID: ALA5194809

Max Phase: Preclinical

Molecular Formula: C31H37ClN10O2S

Molecular Weight: 649.23

Representations

Canonical SMILES:  Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)Nc3ccc(Sc4nc(NC5CCOCC5)ncc4Cl)cc3)CC2)c1C

Standard InChI:  InChI=1S/C31H37ClN10O2S/c1-19-20(2)28(40-39-27(19)26-8-13-34-41(26)3)42-14-9-22(10-15-42)37-31(43)36-21-4-6-24(7-5-21)45-29-25(32)18-33-30(38-29)35-23-11-16-44-17-12-23/h4-8,13,18,22-23H,9-12,14-17H2,1-3H3,(H,33,35,38)(H2,36,37,43)

Standard InChI Key:  FCZGBMYUPODVJB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 649.23

Molecular Weight (Monoisotopic): 648.2510

AlogP: 5.47

#Rotatable Bonds: 8

Polar Surface Area: 135.01

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.35

CX Basic pKa: 5.37

CX LogP: 4.40

CX LogD: 4.40

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.21

Np Likeness Score: -1.71

References

1. Zhang JJ, Zhang W, Zhang L, Hu M, Xu QJ, Xu Y..  (2022)  Design, synthesis and biological evaluation of novel 4-aminopiperidine derivatives as SMO/ERK dual inhibitors.,  74  [PMID:36270113] [10.1016/j.bmc.2022.117051]

Source

Source(1):

• Scientific Literature