(2-ethoxy-4-(4-((((R)-2-((R)-1-(N-hydroxyformamido)propyl)heptanamido)methyl)carbamoyl)pyrimidin-2-yl)phenyl)phosphonic acid

ID: ALA4553367

Chembl Id: CHEMBL4553367

PubChem CID: 155555611

Max Phase: Preclinical

Molecular Formula: C25H36N5O8P

Molecular Weight: 565.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC[C@@H](C(=O)NCNC(=O)c1ccnc(-c2ccc(P(=O)(O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O

Standard InChI:  InChI=1S/C25H36N5O8P/c1-4-7-8-9-18(20(5-2)30(34)16-31)24(32)27-15-28-25(33)19-12-13-26-23(29-19)17-10-11-22(39(35,36)37)21(14-17)38-6-3/h10-14,16,18,20,34H,4-9,15H2,1-3H3,(H,27,32)(H,28,33)(H2,35,36,37)/t18-,20-/m1/s1

Standard InChI Key:  YJTOOFBJTYJCOY-UYAOXDASSA-N

Alternative Forms

1. Parent:

   

   ALA4553367

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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: 565.56

Molecular Weight (Monoisotopic): 565.2301

AlogP: 1.97

#Rotatable Bonds: 16

Polar Surface Area: 191.28

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.49

CX Basic pKa: 0.94

CX LogP: 1.27

CX LogD: -1.32

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.05

Np Likeness Score: -0.29

References

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

Source

Source(1):

• Patent Bioactivity Data