ID: ALA5268981

Max Phase: Preclinical

Molecular Formula: C29H29F2N7O4

Molecular Weight: 577.59

Representations

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

Standard InChI:  InChI=1S/C29H29F2N7O4/c30-20-12-19(13-21(31)14-20)28(40)34-23-2-1-3-25(15-23)38-18-24(35-36-38)17-33-22-4-5-27(32-6-9-39)26(16-22)29(41)37-7-10-42-11-8-37/h1-5,12-16,18,32-33,39H,6-11,17H2,(H,34,40)

Standard InChI Key:  LWKRSDIPZFADLN-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: 577.59

Molecular Weight (Monoisotopic): 577.2249

AlogP: 3.29

#Rotatable Bonds: 10

Polar Surface Area: 133.64

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.92

CX Basic pKa: 4.19

CX LogP: 2.85

CX LogD: 2.85

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -2.17

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