ID: ALA4780734

Max Phase: Preclinical

Molecular Formula: C51H68N12O10S2

Molecular Weight: 1073.31

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=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(O)cc2)C(=O)N1)C(N)=O

Standard InChI:  InChI=1S/C51H68N12O10S2/c1-28(2)43(44(55)66)63-51(73)41-27-75-74-26-40(61-45(67)34(53)19-20-42(54)65)50(72)59-37(22-29-10-4-3-5-11-29)47(69)60-39(24-31-25-56-35-13-7-6-12-33(31)35)49(71)57-36(14-8-9-21-52)46(68)58-38(48(70)62-41)23-30-15-17-32(64)18-16-30/h3-7,10-13,15-18,25,28,34,36-41,43,56,64H,8-9,14,19-24,26-27,52-53H2,1-2H3,(H2,54,65)(H2,55,66)(H,57,71)(H,58,68)(H,59,72)(H,60,69)(H,61,67)(H,62,70)(H,63,73)/t34-,36-,37-,38-,39-,40-,41-,43-/m0/s1

Standard InChI Key:  QUDWCKAHALLUIE-MXGZSICKSA-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: 1073.31

Molecular Weight (Monoisotopic): 1072.4623

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