ID: ALA5204526

Max Phase: Preclinical

Molecular Formula: C30H33F2N5O2

Molecular Weight: 533.62

Representations

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

Standard InChI:  InChI=1S/C30H33F2N5O2/c1-4-27-29(34-30(38)39-19-22-7-10-25(31)26(32)16-22)37-18-24(15-20(2)28(37)33-27)23-8-5-21(6-9-23)17-36-13-11-35(3)12-14-36/h5-10,15-16,18H,4,11-14,17,19H2,1-3H3,(H,34,38)

Standard InChI Key:  CRBYNAMIFNMDQJ-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: 533.62

Molecular Weight (Monoisotopic): 533.2602

AlogP: 5.65

#Rotatable Bonds: 7

Polar Surface Area: 62.11

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.14

CX LogP: 5.50

CX LogD: 4.69

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.33

Np Likeness Score: -1.47

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