3,6-Dimethyl-4-{3-methyl-2-[3-methyl-2-(3-methyl-butyrylamino)-butyrylamino]-butyrylamino}-heptanoic acid [1-(3-methyl-butylcarbamoyl)-ethyl]-amide

ID: ALA3392090

PubChem CID: 118725166

Max Phase: Preclinical

Molecular Formula: C32H61N5O5

Molecular Weight: 595.87

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H61N5O5/c1-18(2)13-14-33-30(40)24(12)34-27(39)17-23(11)25(15-19(3)4)35-31(41)29(22(9)10)37-32(42)28(21(7)8)36-26(38)16-20(5)6/h18-25,28-29H,13-17H2,1-12H3,(H,33,40)(H,34,39)(H,35,41)(H,36,38)(H,37,42)/t23-,24-,25-,28-,29-/m0/s1

Standard InChI Key:  VBROOHAYFVCWQQ-ROFHDDJXSA-N

Molfile:  

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 42 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3392090

   ---

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: 595.87

Molecular Weight (Monoisotopic): 595.4673

AlogP: 3.54

#Rotatable Bonds: 19

Polar Surface Area: 145.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.45

CX Basic pKa: ┄

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: ┄

Heavy Atoms: 42

QED Weighted: 0.16

Np Likeness Score: -0.13

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