ID: ALA5076889

Max Phase: Preclinical

Molecular Formula: C30H22F3N7O4

Molecular Weight: 601.55

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2oc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3c2C)cc1

Standard InChI:  InChI=1S/C30H22F3N7O4/c1-14-21-11-6-16(28(42)36-19-5-3-4-17(13-19)30(31,32)33)12-22(21)44-26(14)25-23-24(29(43)38-37-27(23)34)39-40(25)20-9-7-18(8-10-20)35-15(2)41/h3-13H,1-2H3,(H2,34,37)(H,35,41)(H,36,42)(H,38,43)

Standard InChI Key:  GMVAILVBISMMBH-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: 601.55

Molecular Weight (Monoisotopic): 601.1685

AlogP: 5.64

#Rotatable Bonds: 5

Polar Surface Area: 160.93

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.72

CX Basic pKa: 0.75

CX LogP: 4.02

CX LogD: 4.01

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.20

Np Likeness Score: -1.29

References

1. Tan X, Li C, Yang R, Zhao S, Li F, Li X, Chen L, Wan X, Liu X, Yang T, Tong X, Xu T, Cui R, Jiang H, Zhang S, Liu H, Zheng M..  (2022)  Discovery of Pyrazolo[3,4-d]pyridazinone Derivatives as Selective DDR1 Inhibitors via Deep Learning Based Design, Synthesis, and Biological Evaluation.,  65  (1.0): [PMID:34821145] [10.1021/acs.jmedchem.1c01205]

Source

Source(1):

• Scientific Literature