trisodium 5-[4'-({N-[(1S)-1-carboxylato-2-methylpropyl]pentanamido}methyl)-[1,1'-biphenyl]-2-yl]-1H-1,2,3,4-tetrazol-1-ide 3-{[(2S,4R)-1-{[1,1'-biphenyl]-4-yl}-5-ethoxy-4-methyl-5-oxopentan-2-yl]carbamoyl}propanoate dihydrate

ID: ALA5272027

Chembl Id: CHEMBL5272027

Max Phase: Preclinical

Molecular Formula: C48H59N6Na3O10

Molecular Weight: 847.03

Names and Identifiers

Canonical SMILES:  CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)[C@H](C(=O)[O-])C(C)C.CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)[O-].O.O.[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C24H29N5O3.C24H29NO5.3Na.2H2O/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23;1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19;;;;;/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H2,25,26,27,28,31,32);4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28);;;;2*1H2/q;;3*+1;;/p-3/t22-;17-,21+;;;;;/m01...../s1

Standard InChI Key:  WKQOOLSTEZSWGB-DGPOMROESA-K

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 847.03

Molecular Weight (Monoisotopic): 846.4316

AlogP:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

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Np Likeness Score:

References

1. Li X, Liao J, Jiang Z, Liu X, Chen S, He X, Zhu L, Duan X, Xu Z, Qi B, Guo X, Tong R, Shi J..  (2020)  A concise review of recent advances in anti-heart failure targets and its small molecules inhibitors in recent years.,  186  [PMID:31759729] [10.1016/j.ejmech.2019.111852]

Source

Source(1):

• Scientific Literature