ID: ALA3315140

Max Phase: Preclinical

Molecular Formula: C56H70N10O11S2

Molecular Weight: 1123.37

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1)C(=O)O

Standard InChI:  InChI=1S/C56H70N10O11S2/c1-31(2)46(55(76)77)65-53(74)44-30-78-79-56(3,4)47(66-48(69)38(58)28-45(67)68)54(75)63-41(25-32-14-6-5-7-15-32)50(71)62-43(27-36-29-59-39-19-11-10-18-37(36)39)52(73)60-40(20-12-13-23-57)49(70)61-42(51(72)64-44)26-33-21-22-34-16-8-9-17-35(34)24-33/h5-11,14-19,21-22,24,29,31,38,40-44,46-47,59H,12-13,20,23,25-28,30,57-58H2,1-4H3,(H,60,73)(H,61,70)(H,62,71)(H,63,75)(H,64,72)(H,65,74)(H,66,69)(H,67,68)(H,76,77)/t38-,40-,41-,42-,43-,44-,46-,47+/m0/s1

Standard InChI Key:  DQNZFFAOHDGWLA-ZOZPRDFXSA-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: 1123.37

Molecular Weight (Monoisotopic): 1122.4667

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. Carotenuto A, Auriemma L, Merlino F, Yousif AM, Marasco D, Limatola A, Campiglia P, Gomez-Monterrey I, Santicioli P, Meini S, Maggi CA, Novellino E, Grieco P..  (2014)  Lead optimization of P5U and urantide: discovery of novel potent ligands at the urotensin-II receptor.,  57  (14): [PMID:24992374] [10.1021/jm500218x]

Source

Source(1):

• Scientific Literature