ID: ALA5190231

Max Phase: Preclinical

Molecular Formula: C30H33ClN12O2

Molecular Weight: 629.13

Representations

Canonical SMILES:  Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)Nc3ccc(Oc4nc(Nc5ccn(C)n5)ncc4Cl)cc3)CC2)c1C

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

Standard InChI Key:  KKDVWUWNGCIDJH-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: 8.78

CX Basic pKa: 5.37

CX LogP: 4.74

CX LogD: 4.72

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.21

Np Likeness Score: -1.91

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