(1-{1-Benzyl-2-methyl-3-[1-(3-methyl-butylcarbamoyl)-ethylcarbamoyl]-propylcarbamoyl}-2-methyl-propyl)-carbamic acid tert-butyl ester

ID: ALA3392093

PubChem CID: 118725169

Max Phase: Preclinical

Molecular Formula: C35H59N5O6

Molecular Weight: 645.89

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)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C

Standard InChI:  InChI=1S/C35H59N5O6/c1-21(2)17-18-36-31(42)25(8)37-28(41)19-24(7)27(20-26-15-13-12-14-16-26)38-32(43)29(22(3)4)39-33(44)30(23(5)6)40-34(45)46-35(9,10)11/h12-16,21-25,27,29-30H,17-20H2,1-11H3,(H,36,42)(H,37,41)(H,38,43)(H,39,44)(H,40,45)/t24-,25-,27+,29-,30-/m0/s1

Standard InChI Key:  YDGPAIMBSACIBH-SMQJSEMVSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3392093

   ---

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: 645.89

Molecular Weight (Monoisotopic): 645.4465

AlogP: 4.10

#Rotatable Bonds: 17

Polar Surface Area: 154.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.46

CX Basic pKa: ┄

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: -0.32

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