ID: ALA3315146

Max Phase: Preclinical

Molecular Formula: C52H67ClN10O11S2

Molecular Weight: 1107.75

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)cc2)C(=O)N1)C(=O)O

Standard InChI:  InChI=1S/C52H67ClN10O11S2/c1-28(2)42(51(73)74)62-49(71)40-27-75-76-52(3,4)43(63-44(66)34(55)25-41(64)65)50(72)60-38(22-29-12-6-5-7-13-29)46(68)59-39(24-31-26-56-35-15-9-8-14-33(31)35)48(70)57-36(16-10-11-21-54)45(67)58-37(47(69)61-40)23-30-17-19-32(53)20-18-30/h5-9,12-15,17-20,26,28,34,36-40,42-43,56H,10-11,16,21-25,27,54-55H2,1-4H3,(H,57,70)(H,58,67)(H,59,68)(H,60,72)(H,61,69)(H,62,71)(H,63,66)(H,64,65)(H,73,74)/t34-,36-,37-,38-,39-,40-,42-,43+/m0/s1

Standard InChI Key:  XDKOBNQAFOYZJU-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: 1107.75

Molecular Weight (Monoisotopic): 1106.4121

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