3-Hydroxy-4-{3-methyl-2-[3-methyl-2-(3-methyl-butyrylamino)-butyrylamino]-butyrylamino}-5-phenyl-pentanoic acid [1-(3-methyl-butylcarbamoyl)-ethyl]-amide

ID: ALA3392098

PubChem CID: 118725174

Max Phase: Preclinical

Molecular Formula: C34H57N5O6

Molecular Weight: 631.86

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C34H57N5O6/c1-20(2)15-16-35-32(43)24(9)36-29(42)19-27(40)26(18-25-13-11-10-12-14-25)37-33(44)31(23(7)8)39-34(45)30(22(5)6)38-28(41)17-21(3)4/h10-14,20-24,26-27,30-31,40H,15-19H2,1-9H3,(H,35,43)(H,36,42)(H,37,44)(H,38,41)(H,39,45)/t24-,26-,27-,30-,31-/m0/s1

Standard InChI Key:  DSUDGIUWJOYCMK-PWPQHRGPSA-N

Molfile:  

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  5 24  1  1
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M  END

Alternative Forms

1. Parent:

   

   ALA3392098

   ---

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: 631.86

Molecular Weight (Monoisotopic): 631.4309

AlogP: 2.46

#Rotatable Bonds: 19

Polar Surface Area: 165.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.27

CX Basic pKa: ┄

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.14

Np Likeness Score: 0.05

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