ID: ALA4537527

Max Phase: Preclinical

Molecular Formula: C33H34ClFN8O4

Molecular Weight: 661.14

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C5CCN(C(=O)NC(C)(C)C)CC5)c5ccc(F)cc45)cc3Cl)cnn2c1

Standard InChI:  InChI=1S/C33H34ClFN8O4/c1-33(2,3)39-32(46)41-13-11-21(12-14-41)43-28-9-5-19(35)15-23(28)29(40-43)31(45)37-20-6-8-26(25(34)16-20)38-30(44)24-17-36-42-18-22(47-4)7-10-27(24)42/h5-10,15-18,21H,11-14H2,1-4H3,(H,37,45)(H,38,44)(H,39,46)

Standard InChI Key:  QRHLGEHZPDSLFJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 661.14

Molecular Weight (Monoisotopic): 660.2376

AlogP: 6.13

#Rotatable Bonds: 6

Polar Surface Area: 134.89

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.87

CX Basic pKa: 0.77

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.20

Np Likeness Score: -1.85

References

1. O'Malley DP, Ahuja V, Fink B, Cao C, Wang C, Swanson J, Wee S, Gavai AV, Tokarski J, Critton D, Paiva AA, Johnson BM, Szapiel N, Xie D..  (2019)  Discovery of Pyridazinone and Pyrazolo[1,5-a]pyridine Inhibitors of C-Terminal Src Kinase.,  10  (10): [PMID:31620238] [10.1021/acsmedchemlett.9b00354]

Source

Source(1):

• Scientific Literature