2-(2-{3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-butyrylamino)-butyrylamino]-heptanoylamino}-propionylamino)-3-phenyl-propionic acid methyl ester

ID: ALA3392101

PubChem CID: 118725176

Max Phase: Preclinical

Molecular Formula: C31H50N4O7

Molecular Weight: 590.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C

Standard InChI:  InChI=1S/C31H50N4O7/c1-18(2)14-23(33-30(40)28(20(5)6)35-26(37)15-19(3)4)25(36)17-27(38)32-21(7)29(39)34-24(31(41)42-8)16-22-12-10-9-11-13-22/h9-13,18-21,23-25,28,36H,14-17H2,1-8H3,(H,32,38)(H,33,40)(H,34,39)(H,35,37)/t21-,23-,24-,25-,28-/m0/s1

Standard InChI Key:  JNINEXBQGLJCOP-FTVGXNHISA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3392101

   ---

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

Calculated Properties

Molecular Weight: 590.76

Molecular Weight (Monoisotopic): 590.3679

AlogP: 1.86

#Rotatable Bonds: 17

Polar Surface Area: 162.93

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.90

CX Basic pKa: ┄

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.17

Np Likeness Score: 0.21

References

1. Agarwal NS, Rich DH..  (1986)  Inhibition of cathepsin D by substrate analogues containing statine and by analogues of pepstatin.,  29  (12): [PMID:3783611] [10.1021/jm00162a015]

Source

Source(1):

• Scientific Literature