ID: ALA2414266

Max Phase: Preclinical

Molecular Formula: C27H24Cl3N7

Molecular Weight: 552.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)n1nnnc1C(Nc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1)c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C27H24Cl3N7/c1-27(2,3)37-26(34-35-36-37)25(16-4-11-21(29)22(30)14-16)33-19-8-6-18(7-9-19)32-23-12-13-31-24-15-17(28)5-10-20(23)24/h4-15,25,33H,1-3H3,(H,31,32)

Standard InChI Key:  MBELAKXCNCRMKS-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: 552.90

Molecular Weight (Monoisotopic): 551.1159

AlogP: 7.88

#Rotatable Bonds: 6

Polar Surface Area: 80.55

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.47

CX LogP: 7.02

CX LogD: 6.98

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -1.77

References

1. Pandey S, Agarwal P, Srivastava K, Rajakumar S, Puri SK, Verma P, Saxena JK, Sharma A, Lal J, Chauhan PM..  (2013)  Synthesis and bioevaluation of novel 4-aminoquinoline-tetrazole derivatives as potent antimalarial agents.,  66  [PMID:23792317] [10.1016/j.ejmech.2013.05.023]

Source

Source(1):

• Scientific Literature