ID: ALA2336031

Max Phase: Preclinical

Molecular Formula: C22H22N4O

Molecular Weight: 358.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C(=O)NC2CCCCC2)cc1C#Cc1cnc2ccnn2c1

Standard InChI:  InChI=1S/C22H22N4O/c1-16-7-9-19(22(27)25-20-5-3-2-4-6-20)13-18(16)10-8-17-14-23-21-11-12-24-26(21)15-17/h7,9,11-15,20H,2-6H2,1H3,(H,25,27)

Standard InChI Key:  ZFRVWRQOQJYXCC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 358.45

Molecular Weight (Monoisotopic): 358.1794

AlogP: 3.50

#Rotatable Bonds: 2

Polar Surface Area: 59.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.35

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -1.47

References

1. Gao M, Duan L, Luo J, Zhang L, Lu X, Zhang Y, Zhang Z, Tu Z, Xu Y, Ren X, Ding K, Ding K..  (2013)  Discovery and optimization of 3-(2-(Pyrazolo[1,5-a]pyrimidin-6-yl)ethynyl)benzamides as novel selective and orally bioavailable discoidin domain receptor 1 (DDR1) inhibitors.,  56  (8): [PMID:23521020] [10.1021/jm301824k]

Source

Source(1):

• Scientific Literature