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

ID: ALA4580275

Chembl Id: CHEMBL4580275

PubChem CID: 145227814

Max Phase: Preclinical

Molecular Formula: C27H37N3O8S

Molecular Weight: 563.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC)cc(S(=O)(=O)O)c2)c1)[C@@H](CC)N(O)C=O

Standard InChI:  InChI=1S/C27H37N3O8S/c1-4-7-8-12-24(25(5-2)30(34)18-31)27(33)29-17-28-26(32)20-11-9-10-19(13-20)21-14-22(38-6-3)16-23(15-21)39(35,36)37/h9-11,13-16,18,24-25,34H,4-8,12,17H2,1-3H3,(H,28,32)(H,29,33)(H,35,36,37)/t24-,25-/m1/s1

Standard InChI Key:  DZYZONWMNGRQTN-JWQCQUIFSA-N

Alternative Forms

1. Parent:

   

   ALA4580275

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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: 563.67

Molecular Weight (Monoisotopic): 563.2301

AlogP: 3.63

#Rotatable Bonds: 16

Polar Surface Area: 162.34

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -2.29

CX Basic pKa: ┄

CX LogP: 1.70

CX LogD: 1.12

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.06

Np Likeness Score: -0.34

References

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

Source

Source(1):

• Patent Bioactivity Data