ID: ALA4762329

Max Phase: Preclinical

Molecular Formula: C52H73N11O10S

Molecular Weight: 1044.29

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)[C@@H](C)O)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C52H73N11O10S/c1-28(2)43(45(55)66)62-50(71)41(27-74)61-48(69)38(24-32-18-20-34(65)21-19-32)58-46(67)37(17-11-12-22-53)57-49(70)40(25-33-26-56-36-16-10-9-15-35(33)36)59-47(68)39(23-31-13-7-6-8-14-31)60-52(73)44(29(3)4)63-51(72)42(54)30(5)64/h6-10,13-16,18-21,26,28-30,37-44,56,64-65,74H,11-12,17,22-25,27,53-54H2,1-5H3,(H2,55,66)(H,57,70)(H,58,67)(H,59,68)(H,60,73)(H,61,69)(H,62,71)(H,63,72)/t30-,37+,38+,39+,40+,41+,42+,43+,44+/m1/s1

Standard InChI Key:  XIUZNUDCFITGHW-PCMWHEESSA-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: 1044.29

Molecular Weight (Monoisotopic): 1043.5263

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