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

ID: ALA3392102

PubChem CID: 118725177

Max Phase: Preclinical

Molecular Formula: C28H52N4O7

Molecular Weight: 556.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](CC(C)C)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/C28H52N4O7/c1-15(2)11-20(30-27(37)25(18(7)8)32-23(34)13-17(5)6)22(33)14-24(35)29-19(9)26(36)31-21(12-16(3)4)28(38)39-10/h15-22,25,33H,11-14H2,1-10H3,(H,29,35)(H,30,37)(H,31,36)(H,32,34)/t19-,20-,21-,22-,25-/m0/s1

Standard InChI Key:  PUVUKKVXAWYCGE-XHVFSLISSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3392102

   ---

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: 556.75

Molecular Weight (Monoisotopic): 556.3836

AlogP: 1.66

#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: 11.97

CX Basic pKa: ┄

CX LogP: 2.06

CX LogD: 2.06

Aromatic Rings: ┄

Heavy Atoms: 39

QED Weighted: 0.17

Np Likeness Score: 0.26

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