ID: ALA4789420

Max Phase: Preclinical

Molecular Formula: C53H74N12O10S

Molecular Weight: 1071.32

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C53H74N12O10S/c1-29(2)44(46(57)68)64-52(74)42(28-76)63-50(72)39(25-32-17-19-34(66)20-18-32)60-48(70)38(16-10-11-23-54)59-51(73)41(26-33-27-58-37-15-9-8-14-35(33)37)61-49(71)40(24-31-12-6-5-7-13-31)62-53(75)45(30(3)4)65-47(69)36(55)21-22-43(56)67/h5-9,12-15,17-20,27,29-30,36,38-42,44-45,58,66,76H,10-11,16,21-26,28,54-55H2,1-4H3,(H2,56,67)(H2,57,68)(H,59,73)(H,60,70)(H,61,71)(H,62,75)(H,63,72)(H,64,74)(H,65,69)/t36-,38-,39-,40-,41-,42-,44-,45-/m0/s1

Standard InChI Key:  NMHJNYCPSPDKEK-LBKVYCCMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1071.32

Molecular Weight (Monoisotopic): 1070.5372

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. Bandholtz S,Erdmann S,von Hacht JL,Exner S,Krause G,Kleinau G,Grötzinger C.  (2016)  Urolinin: The First Linear Peptidic Urotensin-II Receptor Agonist.,  59  (22.0): [PMID:27791374] [10.1021/acs.jmedchem.6b00164]

Source

Source(1):

• Scientific Literature