ID: ALA4758767

Max Phase: Preclinical

Molecular Formula: C46H57N11O10

Molecular Weight: 924.03

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C46H57N11O10/c47-18-6-5-11-35(43(64)56-36(19-25-12-14-28(58)15-13-25)44(65)53-34(41(50)62)16-17-40(60)61)54-45(66)38(21-27-24-52-33-10-4-2-8-30(27)33)57-46(67)37(55-42(63)31(48)22-39(49)59)20-26-23-51-32-9-3-1-7-29(26)32/h1-4,7-10,12-15,23-24,31,34-38,51-52,58H,5-6,11,16-22,47-48H2,(H2,49,59)(H2,50,62)(H,53,65)(H,54,66)(H,55,63)(H,56,64)(H,57,67)(H,60,61)/t31-,34-,35-,36-,37-,38-/m0/s1

Standard InChI Key:  FSIFXQDHUWTUKW-DLXWRWKMSA-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: 924.03

Molecular Weight (Monoisotopic): 923.4290

AlogP: -0.51

#Rotatable Bonds: 26

Polar Surface Area: 372.83

Molecular Species: ZWITTERION

HBA: 11

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.97

CX Basic pKa: 10.27

CX LogP: -3.46

CX LogD: -3.56

Aromatic Rings: 5

Heavy Atoms: 67

QED Weighted: 0.03

Np Likeness Score: 0.23

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