ID: ALA5204000

Max Phase: Preclinical

Molecular Formula: C31H35F2N5O3

Molecular Weight: 563.65

Representations

Canonical SMILES:  CCc1nc2c(C)cc(-c3ccc(CN4CCN(CCO)CC4)cc3)cn2c1NC(=O)OCc1ccc(F)c(F)c1

Standard InChI:  InChI=1S/C31H35F2N5O3/c1-3-28-30(35-31(40)41-20-23-6-9-26(32)27(33)17-23)38-19-25(16-21(2)29(38)34-28)24-7-4-22(5-8-24)18-37-12-10-36(11-13-37)14-15-39/h4-9,16-17,19,39H,3,10-15,18,20H2,1-2H3,(H,35,40)

Standard InChI Key:  QVBNVBHUEXMGLN-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: 563.65

Molecular Weight (Monoisotopic): 563.2708

AlogP: 5.01

#Rotatable Bonds: 9

Polar Surface Area: 82.34

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.89

CX LogP: 4.81

CX LogD: 4.19

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.30

Np Likeness Score: -1.38

References

1. Lei H, Wang X, Zhao G, Li T, Cui Y, Wu H, Yang J, Jiang N, Zhai X..  (2022)  Design, synthesis and promising anti-tumor efficacy of novel imidazo[1,2-a]pyridine derivatives as potent autotaxin allosteric inhibitors.,  236  [PMID:35436669] [10.1016/j.ejmech.2022.114307]

Source

Source(1):

• Scientific Literature