ID: ALA3394487

Max Phase: Preclinical

Molecular Formula: C19H22N6

Molecular Weight: 334.43

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H22N6/c1-13-11-17(20-9-6-10-24(2)3)25-19(21-13)15-12-14-7-4-5-8-16(14)22-18(15)23-25/h4-5,7-8,11-12,20H,6,9-10H2,1-3H3

Standard InChI Key:  LLDPHOMGLXVLHS-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: 334.43

Molecular Weight (Monoisotopic): 334.1906

AlogP: 3.10

#Rotatable Bonds: 5

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: 9.40

CX LogP: 2.28

CX LogD: 0.29

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -1.66

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