ID: ALA5290421

Max Phase: Preclinical

Molecular Formula: C30H29F2N7O4

Molecular Weight: 589.60

Representations

Canonical SMILES:  O=C(Nc1cccc(-n2cc(CNc3ccc(N4CC(O)C4)c(C(=O)N4CCOCC4)c3)nn2)c1)c1cc(F)cc(F)c1

Standard InChI:  InChI=1S/C30H29F2N7O4/c31-20-10-19(11-21(32)12-20)29(41)34-23-2-1-3-25(13-23)39-16-24(35-36-39)15-33-22-4-5-28(38-17-26(40)18-38)27(14-22)30(42)37-6-8-43-9-7-37/h1-5,10-14,16,26,33,40H,6-9,15,17-18H2,(H,34,41)

Standard InChI Key:  WXPOENPQFTXWHB-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: 589.60

Molecular Weight (Monoisotopic): 589.2249

AlogP: 3.06

#Rotatable Bonds: 8

Polar Surface Area: 124.85

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.87

CX Basic pKa: 4.12

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.29

Np Likeness Score: -2.10

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