ID: ALA3394488

Max Phase: Preclinical

Molecular Formula: C21H26N6

Molecular Weight: 362.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCCNc1cc(C)nc2c3cc4ccccc4nc3nn12

Standard InChI:  InChI=1S/C21H26N6/c1-4-26(5-2)12-8-11-22-19-13-15(3)23-21-17-14-16-9-6-7-10-18(16)24-20(17)25-27(19)21/h6-7,9-10,13-14,22H,4-5,8,11-12H2,1-3H3

Standard InChI Key:  WYJBZJTVBKKVNU-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: 362.48

Molecular Weight (Monoisotopic): 362.2219

AlogP: 3.88

#Rotatable Bonds: 7

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: 9.94

CX LogP: 3.00

CX LogD: 0.50

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.51

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]

2. Moinul M, Amin SA, Jha T, Gayen S..  (2022)  Updated chemical scaffolds of ABCG2 inhibitors and their structure-inhibition relationships for future development.,  241  [PMID:35944339] [10.1016/j.ejmech.2022.114628]

Source

Source(1):

• Scientific Literature