ID: ALA3092427

Max Phase: Preclinical

Molecular Formula: C30H41N11O

Molecular Weight: 571.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)Nc1nc(NCCCCOc2nc(Nc3ccccc3)nc(NC(C)(C)C)n2)nc(Nc2ccccc2)n1

Standard InChI:  InChI=1S/C30H41N11O/c1-29(2,3)40-26-35-23(34-24(36-26)32-21-15-9-7-10-16-21)31-19-13-14-20-42-28-38-25(33-22-17-11-8-12-18-22)37-27(39-28)41-30(4,5)6/h7-12,15-18H,13-14,19-20H2,1-6H3,(H2,33,37,38,39,41)(H3,31,32,34,35,36,40)

Standard InChI Key:  BLPQHPFTLZPZKI-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: 571.73

Molecular Weight (Monoisotopic): 571.3496

AlogP: 6.24

#Rotatable Bonds: 13

Polar Surface Area: 146.72

Molecular Species: NEUTRAL

HBA: 12

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.40

CX Basic pKa: 7.68

CX LogP: 7.44

CX LogD: 6.94

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.12

Np Likeness Score: -0.79

References

1. Chauhan K, Sharma M, Shivahare R, Debnath U, Gupta S, Prabhakar YS, Chauhan PM..  (2013)  Discovery of triazine mimetics as potent antileishmanial agents.,  4  (11): [PMID:24900613] [10.1021/ml400317e]

Source

Source(1):

• Scientific Literature