ID: ALA3735021

Max Phase: Preclinical

Molecular Formula: C35H53N7O6

Molecular Weight: 667.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1

Standard InChI:  InChI=1S/C35H53N7O6/c1-23(2)20-28(29(43)21-30(44)38-19-17-25-12-7-5-8-13-25)40-33(46)31(24(3)4)42-32(45)27(16-11-18-39-34(36)37)41-35(47)48-22-26-14-9-6-10-15-26/h5-10,12-15,23-24,27-29,31,43H,11,16-22H2,1-4H3,(H,38,44)(H,40,46)(H,41,47)(H,42,45)(H4,36,37,39)/t27-,28-,29-,31-/m0/s1

Standard InChI Key:  DSPSRDPXLLWIRH-KECWCRPSSA-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: 667.85

Molecular Weight (Monoisotopic): 667.4057

AlogP: 2.33

#Rotatable Bonds: 20

Polar Surface Area: 207.76

Molecular Species: BASE

HBA: 7

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.44

CX Basic pKa: 11.81

CX LogP: 2.31

CX LogD: 0.22

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.06

Np Likeness Score: 0.22

References

1. Gazdik M, O'Neill MT, Lopaticki S, Lowes KN, Smith BJ, Cowman AF, Boddey JA, Sleebs BE.  (2015)  The effect of N-methylation on transition state mimetic inhibitors of the Plasmodium protease, plasmepsin V,  6  (3): [10.1039/C4MD00409D]

Source

Source(1):

• Scientific Literature