ID: ALA3394485

Max Phase: Preclinical

Molecular Formula: C18H20N6

Molecular Weight: 320.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(NCCN(C)C)n2nc3nc4ccccc4cc3c2n1

Standard InChI:  InChI=1S/C18H20N6/c1-12-10-16(19-8-9-23(2)3)24-18(20-12)14-11-13-6-4-5-7-15(13)21-17(14)22-24/h4-7,10-11,19H,8-9H2,1-3H3

Standard InChI Key:  JTMJQHNZSLMVKW-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: 320.40

Molecular Weight (Monoisotopic): 320.1749

AlogP: 2.71

#Rotatable Bonds: 4

Polar Surface Area: 58.35

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.88

CX LogP: 2.22

CX LogD: 0.74

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -1.73

References

1. Karthikeyan C, Lee C, Moore J, Mittal R, Suswam EA, Abbott KL, Pondugula SR, Manne U, Narayanan NK, Trivedi P, Tiwari AK, Tiwari AK..  (2015)  IND-2, a pyrimido[1″,2″:1,5]pyrazolo[3,4-b]quinoline derivative, circumvents multi-drug resistance and causes apoptosis in colon cancer cells.,  23  (3): [PMID:25537531] [10.1016/j.bmc.2014.11.043]

Source

Source(1):

• Scientific Literature