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

ID: ALA3392092

PubChem CID: 118725168

Max Phase: Preclinical

Molecular Formula: C30H50N4O5

Molecular Weight: 546.75

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H50N4O5/c1-19(2)15-16-31-27(36)22(6)32-25(35)17-21(5)24(18-23-13-11-10-12-14-23)33-28(37)26(20(3)4)34-29(38)39-30(7,8)9/h10-14,19-22,24,26H,15-18H2,1-9H3,(H,31,36)(H,32,35)(H,33,37)(H,34,38)/t21-,22-,24-,26-/m0/s1

Standard InChI Key:  WCNDFBSZABDLKV-AAXIEHDTSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3392092

   ---

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: 546.75

Molecular Weight (Monoisotopic): 546.3781

AlogP: 3.96

#Rotatable Bonds: 14

Polar Surface Area: 125.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.92

CX Basic pKa: ┄

CX LogP: 4.15

CX LogD: 4.15

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: -0.42

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