(2S,5S,8S,11S,14S,15S)-14-amino-2-(4-aminobutyl)-11-sec-butyl-8,15-dimethyl-5-(2-(methylthio)ethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazaheptadecan-1-oic acid

ID: ALA2035375

Chembl Id: CHEMBL2035375

PubChem CID: 70692268

Max Phase: Preclinical

Molecular Formula: C26H50N6O6S

Molecular Weight: 574.79

Molecule Type: Protein

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H50N6O6S/c1-7-15(3)20(28)24(35)32-21(16(4)8-2)25(36)29-17(5)22(33)30-18(12-14-39-6)23(34)31-19(26(37)38)11-9-10-13-27/h15-21H,7-14,27-28H2,1-6H3,(H,29,36)(H,30,33)(H,31,34)(H,32,35)(H,37,38)/t15-,16-,17-,18-,19-,20-,21-/m0/s1

Standard InChI Key:  UELKWMXMQJJYEY-BPSSIEEOSA-N

Alternative Forms

1. Parent:

   

   ALA2035375

   H-Ile-Ile-Ala-Met-Lys-OH

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: 574.79

Molecular Weight (Monoisotopic): 574.3513

AlogP: 0.33

#Rotatable Bonds: 20

Polar Surface Area: 205.74

Molecular Species: ZWITTERION

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.85

CX Basic pKa: 10.20

CX LogP: -1.89

CX LogD: -2.67

Aromatic Rings: ┄

Heavy Atoms: 39

QED Weighted: 0.10

Np Likeness Score: 0.11

References

1. Rohit AC, Sathisha K, Aparna HS..  (2012)  A variant peptide of buffalo colostrum β-lactoglobulin inhibits angiotensin I-converting enzyme activity.,  53  [PMID:22541393] [10.1016/j.ejmech.2012.03.057]

Source

Source(1):

• Scientific Literature