ID: ALA4589618

Max Phase: Preclinical

Molecular Formula: C25H33N3O8

Molecular Weight: 503.55

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(OC)c(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O

Standard InChI:  InChI=1S/C25H33N3O8/c1-4-6-7-8-17(19(5-2)28(34)15-29)23(30)26-14-27-24(31)22-12-11-20(36-22)16-9-10-21(35-3)18(13-16)25(32)33/h9-13,15,17,19,34H,4-8,14H2,1-3H3,(H,26,30)(H,27,31)(H,32,33)/t17-,19-/m1/s1

Standard InChI Key:  CYPUWXZJVPSHHD-IEBWSBKVSA-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: 503.55

Molecular Weight (Monoisotopic): 503.2268

AlogP: 3.28

#Rotatable Bonds: 15

Polar Surface Area: 158.41

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.59

CX Basic pKa:

CX LogP: 2.65

CX LogD: -0.76

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.09

Np Likeness Score: -0.14

References

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

Source

Source(1):

• Patent Bioactivity Data