ID: ALA5171278

Max Phase: Preclinical

Molecular Formula: C29H35ClN10O2

Molecular Weight: 591.12

Representations

Canonical SMILES:  Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)Nc3ccc(Oc4nc(NC(C)C)ncc4Cl)cc3)CC2)c1C

Standard InChI:  InChI=1S/C29H35ClN10O2/c1-17(2)33-28-31-16-23(30)27(36-28)42-22-8-6-20(7-9-22)34-29(41)35-21-11-14-40(15-12-21)26-19(4)18(3)25(37-38-26)24-10-13-32-39(24)5/h6-10,13,16-17,21H,11-12,14-15H2,1-5H3,(H,31,33,36)(H2,34,35,41)

Standard InChI Key:  KZMJWFKPPDEAET-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: 591.12

Molecular Weight (Monoisotopic): 590.2633

AlogP: 5.34

#Rotatable Bonds: 8

Polar Surface Area: 135.01

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.93

CX Basic pKa: 5.37

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.25

Np Likeness Score: -1.69

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