ID: ALA589880

Max Phase: Preclinical

Molecular Formula: C10H14N4

Molecular Weight: 190.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C1=C2NC(N)=NC2C=CC=N1

Standard InChI:  InChI=1S/C10H14N4/c1-6(2)8-9-7(4-3-5-12-8)13-10(11)14-9/h3-7H,1-2H3,(H3,11,13,14)

Standard InChI Key:  LRLOXBPLQAPNIF-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: 190.25

Molecular Weight (Monoisotopic): 190.1218

AlogP: 0.78

#Rotatable Bonds: 1

Polar Surface Area: 62.77

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.57

CX LogP: -0.03

CX LogD: -2.04

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.64

Np Likeness Score: 0.38

References

1. Ma Y, Nam S, Jove R, Yakushijin K, Horne DA..  (2010)  Synthesis and anticancer activities of ageladine A and structural analogs.,  20  (1): [PMID:19948404] [10.1016/j.bmcl.2009.11.036]

Source

Source(1):

• Scientific Literature