3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-butyrylamino)-butyrylamino]-heptanoic acid [1-(3-methyl-butylcarbamoyl)-ethyl]-amide

ID: ALA3392091

PubChem CID: 118725167

Max Phase: Preclinical

Molecular Formula: C26H50N4O5

Molecular Weight: 498.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CCNC(=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/C26H50N4O5/c1-15(2)10-11-27-25(34)19(9)28-23(33)14-21(31)20(12-16(3)4)29-26(35)24(18(7)8)30-22(32)13-17(5)6/h15-21,24,31H,10-14H2,1-9H3,(H,27,34)(H,28,33)(H,29,35)(H,30,32)/t19-,20+,21-,24-/m0/s1

Standard InChI Key:  JQOFUZAKCVQZTH-XARGGIHNSA-N

Molfile:  

     RDKit          2D

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  3  1  1  0
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  8 16  1  0
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  4 21  1  1
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 31 33  1  0
 19 34  1  0
 19 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3392091

   ---

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: 498.71

Molecular Weight (Monoisotopic): 498.3781

AlogP: 2.12

#Rotatable Bonds: 16

Polar Surface Area: 136.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.61

CX Basic pKa: ┄

CX LogP: 2.22

CX LogD: 2.22

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.22

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