ID: ALA2370371

Max Phase: Preclinical

Molecular Formula: C43H65N13O10S

Molecular Weight: 956.14

Molecule Type: Protein

Representations

Canonical SMILES:  CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)O

Standard InChI:  InChI=1S/C43H65N13O10S/c1-24(54(7)37(62)28(50-32(58)21-46-6)10-8-16-48-41(44)45)34(59)51-29(18-25-12-14-27(57)15-13-25)39(64)56-23-67-43(4,5)33(56)36(61)52-30(19-26-20-47-22-49-26)38(63)55-17-9-11-31(55)35(60)53-42(2,3)40(65)66/h12-15,20,22,24,28-31,33,46,57H,8-11,16-19,21,23H2,1-7H3,(H,47,49)(H,50,58)(H,51,59)(H,52,61)(H,53,60)(H,65,66)(H4,44,45,48)/t24-,28-,29-,30-,31-,33-/m0/s1

Standard InChI Key:  SFYHHHFRPLWRDT-PMJBBQITSA-N

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

Properties

Molecular Weight: 956.14

Molecular Weight (Monoisotopic): 955.4698

AlogP: -1.87

#Rotatable Bonds: 22

Polar Surface Area: 339.97

Molecular Species: ZWITTERION

HBA: 13

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.73

CX Basic pKa: 10.85

CX LogP: -4.69

CX LogD: -5.61

Aromatic Rings: 2

Heavy Atoms: 67

QED Weighted: 0.04

Np Likeness Score: 0.19

References

1. Samanen J, Cash T, Narindray D, Brandeis E, Adams W, Weideman H, Yellin T, Regoli D..  (1991)  An investigation of angiotensin II agonist and antagonist analogues with 5,5-dimethylthiazolidine-4-carboxylic acid and other constrained amino acids.,  34  (10): [PMID:1920354] [10.1021/jm00114a012]

Source

Source(1):

• Scientific Literature