5-ethoxy-5'-((((R)-2-((R)-1-(N-hydroxyformamido)propyl)heptanamido)methyl)carbamoyl)-[1,1'-biphenyl]-3,3'-dicarboxylic acid

ID: ALA4524178

Chembl Id: CHEMBL4524178

PubChem CID: 124189201

Max Phase: Preclinical

Molecular Formula: C29H37N3O9

Molecular Weight: 571.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC[C@@H](C(=O)NCNC(=O)c1cc(C(=O)O)cc(-c2cc(OCC)cc(C(=O)O)c2)c1)[C@@H](CC)N(O)C=O

Standard InChI:  InChI=1S/C29H37N3O9/c1-4-7-8-9-24(25(5-2)32(40)17-33)27(35)31-16-30-26(34)20-10-18(11-21(13-20)28(36)37)19-12-22(29(38)39)15-23(14-19)41-6-3/h10-15,17,24-25,40H,4-9,16H2,1-3H3,(H,30,34)(H,31,35)(H,36,37)(H,38,39)/t24-,25-/m1/s1

Standard InChI Key:  IOPZBZVVVAVYCY-JWQCQUIFSA-N

Alternative Forms

1. Parent:

   

   ALA4524178

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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

Calculated Properties

Molecular Weight: 571.63

Molecular Weight (Monoisotopic): 571.2530

AlogP: 3.77

#Rotatable Bonds: 17

Polar Surface Area: 182.57

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.48

CX Basic pKa: ┄

CX LogP: 3.68

CX LogD: -2.91

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.06

Np Likeness Score: -0.10

References

1.  (2017)  Hydroxy formamide derivatives and their use, 

Source

Source(1):

• Patent Bioactivity Data