(S)-2-((S)-2-((S)-2-acetamido-6-aminohexanamido)-5-amino-5-oxopentanamido)-4-methylpentanoic acid

ID: ALA3747693

Chembl Id: CHEMBL3747693

PubChem CID: 127037926

Max Phase: Preclinical

Molecular Formula: C19H35N5O6

Molecular Weight: 429.52

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O

Standard InChI:  InChI=1S/C19H35N5O6/c1-11(2)10-15(19(29)30)24-18(28)14(7-8-16(21)26)23-17(27)13(22-12(3)25)6-4-5-9-20/h11,13-15H,4-10,20H2,1-3H3,(H2,21,26)(H,22,25)(H,23,27)(H,24,28)(H,29,30)/t13-,14-,15-/m0/s1

Standard InChI Key:  CELGTMXBGQBLGE-KKUMJFAQSA-N

Alternative Forms

1. Parent:

   

   ALA3747693

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 429.52

Molecular Weight (Monoisotopic): 429.2587

AlogP: -1.01

#Rotatable Bonds: 15

Polar Surface Area: 193.71

Molecular Species: ZWITTERION

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.86

CX Basic pKa: 10.20

CX LogP: -4.13

CX LogD: -4.13

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.18

Np Likeness Score: 0.29

References

1. Kwon H, Kim Y, Park K, Choi SA, Son SH, Byun Y..  (2016)  Structure-based design, synthesis, and biological evaluation of Leu-Arg dipeptide analogs as novel hepsin inhibitors.,  26  (2): [PMID:26711145] [10.1016/j.bmcl.2015.12.023]

Source

Source(1):

• Scientific Literature