ID: ALA213330

Max Phase: Preclinical

Molecular Formula: C31H34N6O2S

Molecular Weight: 554.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1cn(C)cn1

Standard InChI:  InChI=1S/C31H34N6O2S/c1-25-9-7-8-12-28(25)20-37(40(38,39)31-22-34(2)24-33-31)18-17-36(21-30-19-32-23-35(30)3)29-15-13-27(14-16-29)26-10-5-4-6-11-26/h4-16,19,22-24H,17-18,20-21H2,1-3H3

Standard InChI Key:  CAZKPPOQQJGGBL-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: 554.72

Molecular Weight (Monoisotopic): 554.2464

AlogP: 5.03

#Rotatable Bonds: 11

Polar Surface Area: 76.26

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.22

CX LogP: 5.27

CX LogD: 5.25

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -1.06

References

1. Glenn MP, Chang SY, Hornéy C, Rivas K, Yokoyama K, Pusateri EE, Fletcher S, Cummings CG, Buckner FS, Pendyala PR, Chakrabarti D, Sebti SM, Gelb M, Van Voorhis WC, Hamilton AD..  (2006)  Structurally simple, potent, Plasmodium selective farnesyltransferase inhibitors that arrest the growth of malaria parasites.,  49  (19): [PMID:16970397] [10.1021/jm060081v]

Source

Source(1):

• Scientific Literature