ID: ALA3315141

Max Phase: Preclinical

Molecular Formula: C55H68N10O11S2

Molecular Weight: 1109.34

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](Cc2ccc3ccccc3c2)C(=O)N1)C(=O)O

Standard InChI:  InChI=1S/C55H68N10O11S2/c1-30(2)45(54(75)76)64-52(73)43-29-77-78-55(3,4)46(65-47(68)37(57)27-44(66)67)53(74)62-40(24-31-13-6-5-7-14-31)49(70)61-42(26-35-28-58-38-18-11-10-17-36(35)38)51(72)59-39(19-12-22-56)48(69)60-41(50(71)63-43)25-32-20-21-33-15-8-9-16-34(33)23-32/h5-11,13-18,20-21,23,28,30,37,39-43,45-46,58H,12,19,22,24-27,29,56-57H2,1-4H3,(H,59,72)(H,60,69)(H,61,70)(H,62,74)(H,63,71)(H,64,73)(H,65,68)(H,66,67)(H,75,76)/t37-,39-,40-,41-,42+,43-,45-,46+/m0/s1

Standard InChI Key:  YMTXTDLKMZAORN-FOIRLTBOSA-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: 1109.34

Molecular Weight (Monoisotopic): 1108.4510

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