ID: ALA5289761

Max Phase: Preclinical

Molecular Formula: C24H26N6O3

Molecular Weight: 446.51

Representations

Canonical SMILES:  C=CC(=O)N1CCC(Cn2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)CC1

Standard InChI:  InChI=1S/C24H26N6O3/c1-4-18(31)29-9-7-15(8-10-29)12-30-21(19-20(28-30)24(32)27-26-23(19)25)22-14(3)16-11-13(2)5-6-17(16)33-22/h4-6,11,15H,1,7-10,12H2,2-3H3,(H2,25,26)(H,27,32)

Standard InChI Key:  DTIYXUIYKVMGES-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: 446.51

Molecular Weight (Monoisotopic): 446.2066

AlogP: 3.16

#Rotatable Bonds: 4

Polar Surface Area: 123.04

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.75

CX Basic pKa: 0.89

CX LogP: 2.14

CX LogD: 2.13

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: -0.66

References

1. Li C, Dai Y, Kong X, Wang B, Peng X, Wu H, Shen Y, Yang Y, Ji Y, Wang D, Li S, Li X, Shi Y, Geng M, Zheng M, Ai J, Liu H..  (2023)  Structural Optimization of Fibroblast Growth Factor Receptor Inhibitors for Treating Solid Tumors.,  66  (5): [PMID:36802596] [10.1021/acs.jmedchem.2c01507]

Source

Source(1):

• Scientific Literature