ID: ALA3189275

Max Phase: Preclinical

Molecular Formula: C31H40ClN5O6

Molecular Weight: 577.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.Cl

Standard InChI:  InChI=1S/C31H39N5O6.ClH/c1-31(2,3)42-30(40)23(16-10-11-17-32)35-27(37)25-26(34-20-33-25)28(38)36-24(18-21-12-6-4-7-13-21)29(39)41-19-22-14-8-5-9-15-22;/h4-9,12-15,20,23-24H,10-11,16-19,32H2,1-3H3,(H,33,34)(H,35,37)(H,36,38);1H/t23-,24-;/m0./s1

Standard InChI Key:  MQZQUXFKLAYTFH-UKOKCHKQSA-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: 577.68

Molecular Weight (Monoisotopic): 577.2900

AlogP: 3.06

#Rotatable Bonds: 14

Polar Surface Area: 165.50

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.14

CX Basic pKa: 10.24

CX LogP: 1.92

CX LogD: 0.39

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.17

Np Likeness Score: -0.28

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays