ID: ALA3315147

Max Phase: Preclinical

Molecular Formula: C51H65ClN10O11S2

Molecular Weight: 1093.73

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](CCCN)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N1)C(=O)O

Standard InChI:  InChI=1S/C51H65ClN10O11S2/c1-27(2)41(50(72)73)61-48(70)39-26-74-75-51(3,4)42(62-43(65)33(54)24-40(63)64)49(71)59-37(21-28-11-6-5-7-12-28)45(67)58-38(23-30-25-55-34-14-9-8-13-32(30)34)47(69)56-35(15-10-20-53)44(66)57-36(46(68)60-39)22-29-16-18-31(52)19-17-29/h5-9,11-14,16-19,25,27,33,35-39,41-42,55H,10,15,20-24,26,53-54H2,1-4H3,(H,56,69)(H,57,66)(H,58,67)(H,59,71)(H,60,68)(H,61,70)(H,62,65)(H,63,64)(H,72,73)/t33-,35-,36-,37-,38+,39-,41-,42+/m0/s1

Standard InChI Key:  KUSBBONBRNKLHF-MSYIYWSESA-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: 1093.73

Molecular Weight (Monoisotopic): 1092.3964

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