ID: ALA3315150

Max Phase: Preclinical

Molecular Formula: C53H67N11O11S2

Molecular Weight: 1098.32

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](Cc2ccc(C#N)cc2)C(=O)N1)C(=O)O

Standard InChI:  InChI=1S/C53H67N11O11S2/c1-29(2)43(52(74)75)63-50(72)41-28-76-77-53(3,4)44(64-45(67)35(56)25-42(65)66)51(73)61-39(22-30-12-6-5-7-13-30)47(69)60-40(24-33-27-57-36-15-9-8-14-34(33)36)49(71)58-37(16-10-11-21-54)46(68)59-38(48(70)62-41)23-31-17-19-32(26-55)20-18-31/h5-9,12-15,17-20,27,29,35,37-41,43-44,57H,10-11,16,21-25,28,54,56H2,1-4H3,(H,58,71)(H,59,68)(H,60,69)(H,61,73)(H,62,70)(H,63,72)(H,64,67)(H,65,66)(H,74,75)/t35-,37-,38-,39-,40-,41-,43-,44+/m0/s1

Standard InChI Key:  JESPIILQOGPHIH-XBIUDRFSSA-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: 1098.32

Molecular Weight (Monoisotopic): 1097.4463

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