ID: ALA4777970

Max Phase: Preclinical

Molecular Formula: C50H65N11O11S2

Molecular Weight: 1060.27

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@@H]1CSSC[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](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(N)=O

Standard InChI:  InChI=1S/C50H65N11O11S2/c1-27(2)42(43(53)65)61-50(72)40-26-74-73-25-39(59-44(66)33(52)23-41(63)64)49(71)57-36(20-28-10-4-3-5-11-28)46(68)58-38(22-30-24-54-34-13-7-6-12-32(30)34)48(70)55-35(14-8-9-19-51)45(67)56-37(47(69)60-40)21-29-15-17-31(62)18-16-29/h3-7,10-13,15-18,24,27,33,35-40,42,54,62H,8-9,14,19-23,25-26,51-52H2,1-2H3,(H2,53,65)(H,55,70)(H,56,67)(H,57,71)(H,58,68)(H,59,66)(H,60,69)(H,61,72)(H,63,64)/t33-,35-,36-,37-,38-,39-,40-,42-/m0/s1

Standard InChI Key:  ISLPFBPCYWSSHO-LOWSNRHLSA-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: 1060.27

Molecular Weight (Monoisotopic): 1059.4306

AlogP:

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HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

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CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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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