ID: ALA3736282

Max Phase: Preclinical

Molecular Formula: C36H55N7O6

Molecular Weight: 681.88

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C36H55N7O6/c1-24(2)21-29(30(44)22-31(45)39-20-18-26-13-8-6-9-14-26)41-33(46)32(25(3)4)43(5)34(47)28(17-12-19-40-35(37)38)42-36(48)49-23-27-15-10-7-11-16-27/h6-11,13-16,24-25,28-30,32,44H,12,17-23H2,1-5H3,(H,39,45)(H,41,46)(H,42,48)(H4,37,38,40)/t28-,29-,30-,32-/m0/s1

Standard InChI Key:  GCFMVTIUTXZRPH-GKCWTWCASA-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: 681.88

Molecular Weight (Monoisotopic): 681.4214

AlogP: 2.67

#Rotatable Bonds: 20

Polar Surface Area: 198.97

Molecular Species: BASE

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.37

CX Basic pKa: 11.89

CX LogP: 2.67

CX LogD: 0.44

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.06

Np Likeness Score: 0.28

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