ID: ALA102807

Max Phase: Preclinical

Molecular Formula: C20H19N5O

Molecular Weight: 345.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1CC(=O)NN=C1c1ccc2c(NCc3ccccc3)ncnc2c1

Standard InChI:  InChI=1S/C20H19N5O/c1-13-9-18(26)24-25-19(13)15-7-8-16-17(10-15)22-12-23-20(16)21-11-14-5-3-2-4-6-14/h2-8,10,12-13H,9,11H2,1H3,(H,24,26)(H,21,22,23)/t13-/m0/s1

Standard InChI Key:  KJCLPXFGPVCAKL-ZDUSSCGKSA-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: 345.41

Molecular Weight (Monoisotopic): 345.1590

AlogP: 3.10

#Rotatable Bonds: 4

Polar Surface Area: 79.27

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.79

CX Basic pKa: 3.89

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.76

Np Likeness Score: -0.88

References

1. Nomoto Y, Takai H, Ohno T, Nagashima K, Yao K, Yamada K, Kubo K, Ichimura M, Mihara A, Kase H..  (1996)  Studies of cardiotonic agents. 8. Synthesis and biological activities of optically active 6-(4-(benzylamino)-7-quinazolinyl)-4,5-dihydro-5-methyl-3(2H)- pyridazinone (KF15232).,  39  (1): [PMID:8568820] [10.1021/jm950197j]

Source

Source(1):

• Scientific Literature