ID: ALA5197082

Max Phase: Preclinical

Molecular Formula: C30H33ClN12O2

Molecular Weight: 629.13

Representations

Canonical SMILES:  Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)Nc3ccc(Oc4nc(Nc5ccnn5C)ncc4Cl)cc3)CC2)c1C

Standard InChI:  InChI=1S/C30H33ClN12O2/c1-18-19(2)27(40-39-26(18)24-9-13-33-41(24)3)43-15-11-21(12-16-43)36-30(44)35-20-5-7-22(8-6-20)45-28-23(31)17-32-29(38-28)37-25-10-14-34-42(25)4/h5-10,13-14,17,21H,11-12,15-16H2,1-4H3,(H,32,37,38)(H2,35,36,44)

Standard InChI Key:  GAVZFQRFHIIUSC-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: 629.13

Molecular Weight (Monoisotopic): 628.2538

AlogP: 5.00

#Rotatable Bonds: 8

Polar Surface Area: 152.83

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.98

CX Basic pKa: 5.37

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.21

Np Likeness Score: -1.65

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