((4-(6-((((R)-2-((R)-1-(N-hydroxyformamido)propyl)heptanamido)methyl)carbamoyl)pyridin-2-yl)benzamido)methyl)phosphonic acid

ID: ALA4573627

Chembl Id: CHEMBL4573627

PubChem CID: 124189000

Max Phase: Preclinical

Molecular Formula: C26H36N5O8P

Molecular Weight: 577.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)NCP(=O)(O)O)cc2)n1)[C@@H](CC)N(O)C=O

Standard InChI:  InChI=1S/C26H36N5O8P/c1-3-5-6-8-20(23(4-2)31(36)17-32)25(34)27-15-28-26(35)22-10-7-9-21(30-22)18-11-13-19(14-12-18)24(33)29-16-40(37,38)39/h7,9-14,17,20,23,36H,3-6,8,15-16H2,1-2H3,(H,27,34)(H,28,35)(H,29,33)(H2,37,38,39)/t20-,23-/m1/s1

Standard InChI Key:  MSVVUMAOMLTMTH-NFBKMPQASA-N

Alternative Forms

1. Parent:

   

   ALA4573627

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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: 577.58

Molecular Weight (Monoisotopic): 577.2301

AlogP: 2.24

#Rotatable Bonds: 16

Polar Surface Area: 198.26

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.48

CX Basic pKa: 2.39

CX LogP: 0.93

CX LogD: -0.92

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.04

Np Likeness Score: -0.19

References

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

Source

Source(1):

• Patent Bioactivity Data