ID: ALA2370356

Max Phase: Preclinical

Molecular Formula: C47H75N13O10S

Molecular Weight: 1014.26

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H]1N(C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)[C@@H](C)CC)CSC1(C)C)C(=O)O

Standard InChI:  InChI=1S/C47H75N13O10S/c1-10-26(5)36(42(66)56-33(20-29-21-51-23-53-29)44(68)60-24-71-47(7,8)38(60)43(67)59-37(45(69)70)27(6)11-2)58-40(64)32(19-28-14-16-30(61)17-15-28)55-41(65)35(25(3)4)57-39(63)31(54-34(62)22-50-9)13-12-18-52-46(48)49/h14-17,21,23,25-27,31-33,35-38,50,61H,10-13,18-20,22,24H2,1-9H3,(H,51,53)(H,54,62)(H,55,65)(H,56,66)(H,57,63)(H,58,64)(H,59,67)(H,69,70)(H4,48,49,52)/t26-,27-,31-,32-,33-,35-,36-,37-,38-/m0/s1

Standard InChI Key:  HVCBOEMVQREBPD-AQUQQKPWSA-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: 1014.26

Molecular Weight (Monoisotopic): 1013.5481

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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