ID: ALA2370367

Max Phase: Preclinical

Molecular Formula: C46H71N13O10S

Molecular Weight: 998.22

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1N(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)CSC1(C)C)C(=O)O

Standard InChI:  InChI=1S/C46H71N13O10S/c1-8-26(4)36(44(68)69)57-39(63)33-12-10-18-58(33)42(66)32(20-28-21-50-23-52-28)55-41(65)37-46(5,6)70-24-59(37)43(67)31(19-27-13-15-29(60)16-14-27)54-40(64)35(25(2)3)56-38(62)30(53-34(61)22-49-7)11-9-17-51-45(47)48/h13-16,21,23,25-26,30-33,35-37,49,60H,8-12,17-20,22,24H2,1-7H3,(H,50,52)(H,53,61)(H,54,64)(H,55,65)(H,56,62)(H,57,63)(H,68,69)(H4,47,48,51)/t26-,30-,31-,32-,33-,35-,36-,37-/m0/s1

Standard InChI Key:  LTQDQCLZIXJVML-URQAAJBBSA-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: 998.22

Molecular Weight (Monoisotopic): 997.5168

AlogP: -0.94

#Rotatable Bonds: 25

Polar Surface Area: 348.76

Molecular Species: ZWITTERION

HBA: 13

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.88

CX Basic pKa: 10.81

CX LogP: -3.13

CX LogD: -4.05

Aromatic Rings: 2

Heavy Atoms: 70

QED Weighted: 0.03

Np Likeness Score: 0.24

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