ID: ALA4590286

Max Phase: Preclinical

Molecular Formula: C32H36N3O9P

Molecular Weight: 637.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1cc(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccc4ccccc4c3)[C@@H](CC)N(O)C=O)o2)cc(P(=O)(O)O)c1

Standard InChI:  InChI=1S/C32H36N3O9P/c1-3-28(35(39)20-36)27(12-10-21-9-11-22-7-5-6-8-23(22)15-21)31(37)33-19-34-32(38)30-14-13-29(44-30)24-16-25(43-4-2)18-26(17-24)45(40,41)42/h5-9,11,13-18,20,27-28,39H,3-4,10,12,19H2,1-2H3,(H,33,37)(H,34,38)(H2,40,41,42)/t27-,28-/m1/s1

Standard InChI Key:  WKSRBBBAXCUOST-VSGBNLITSA-N

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

Properties

Molecular Weight: 637.63

Molecular Weight (Monoisotopic): 637.2189

AlogP: 3.98

#Rotatable Bonds: 15

Polar Surface Area: 178.64

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.52

CX Basic pKa:

CX LogP: 2.52

CX LogD: -0.57

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.04

Np Likeness Score: -0.25

References

1.  (2016)  Hydroxy formamide derivatives and their use, 

Source

Source(1):

• Patent Bioactivity Data