ID: ALA5284231

Max Phase: Preclinical

Molecular Formula: C30H31F2N7O3

Molecular Weight: 575.62

Representations

Canonical SMILES:  CN(C)C(=O)c1cc(NCc2cn(-c3cccc(NC(=O)c4cc(F)cc(F)c4)c3)nn2)ccc1N1CCC(O)CC1

Standard InChI:  InChI=1S/C30H31F2N7O3/c1-37(2)30(42)27-16-22(6-7-28(27)38-10-8-26(40)9-11-38)33-17-24-18-39(36-35-24)25-5-3-4-23(15-25)34-29(41)19-12-20(31)14-21(32)13-19/h3-7,12-16,18,26,33,40H,8-11,17H2,1-2H3,(H,34,41)

Standard InChI Key:  CCNSFWKCZXKFQW-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: 575.62

Molecular Weight (Monoisotopic): 575.2456

AlogP: 4.07

#Rotatable Bonds: 8

Polar Surface Area: 115.62

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.91

CX Basic pKa: 5.80

CX LogP: 3.06

CX LogD: 3.05

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.29

Np Likeness Score: -2.01

References

1. Cui Y, Tan Z, Liu S, Cao Z, Shao B, Guo M, Jiang N, Zhai X..  (2022)  Fragment-based discovery of novel phenyltriazolyl derivatives as allosteric type-I^1/2 ALK inhibitors with promising antitumor effects.,  75  [PMID:36113668] [10.1016/j.bmcl.2022.128990]

Source

Source(1):

• Scientific Literature