ID: ALA2370349

Max Phase: Preclinical

Molecular Formula: C45H71N13O10S

Molecular Weight: 986.21

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H]1CSCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)[C@@H](C)CC)C(=O)O

Standard InChI:  InChI=1S/C45H71N13O10S/c1-8-25(5)36(42(65)54-32(18-28-19-49-22-51-28)43(66)58-23-69-21-33(58)40(63)57-37(44(67)68)26(6)9-2)56-39(62)31(17-27-12-14-29(59)15-13-27)53-41(64)35(24(3)4)55-38(61)30(52-34(60)20-48-7)11-10-16-50-45(46)47/h12-15,19,22,24-26,30-33,35-37,48,59H,8-11,16-18,20-21,23H2,1-7H3,(H,49,51)(H,52,60)(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,67,68)(H4,46,47,50)/t25-,26-,30-,31-,32-,33+,35-,36-,37-/m0/s1

Standard InChI Key:  IFASXQQXBNFCKZ-RXEDBDENSA-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: 986.21

Molecular Weight (Monoisotopic): 985.5168

AlogP: -1.18

#Rotatable Bonds: 28

Polar Surface Area: 357.55

Molecular Species: ZWITTERION

HBA: 13

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.78

CX Basic pKa: 10.77

CX LogP: -2.71

CX LogD: -3.64

Aromatic Rings: 2

Heavy Atoms: 69

QED Weighted: 0.03

Np Likeness Score: 0.03

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