ID: ALA3315148

Max Phase: Preclinical

Molecular Formula: C52H66Cl2N10O11S2

Molecular Weight: 1142.20

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(Cl)c(Cl)c2)C(=O)N1)C(=O)O

Standard InChI:  InChI=1S/C52H66Cl2N10O11S2/c1-27(2)42(51(74)75)63-49(72)40-26-76-77-52(3,4)43(64-44(67)34(56)24-41(65)66)50(73)61-37(21-28-12-6-5-7-13-28)46(69)60-39(23-30-25-57-35-15-9-8-14-31(30)35)48(71)58-36(16-10-11-19-55)45(68)59-38(47(70)62-40)22-29-17-18-32(53)33(54)20-29/h5-9,12-15,17-18,20,25,27,34,36-40,42-43,57H,10-11,16,19,21-24,26,55-56H2,1-4H3,(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)/t34-,36-,37-,38-,39-,40-,42-,43+/m0/s1

Standard InChI Key:  IUBDXYQIJVKBAW-FLECMKQLSA-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: 1142.20

Molecular Weight (Monoisotopic): 1140.3731

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