ID: ALA4589710

Max Phase: Preclinical

Molecular Formula: C28H41N5O7

Molecular Weight: 559.66

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NCCN)c2)o1)[C@@H](CC)N(O)C=O

Standard InChI:  InChI=1S/C28H41N5O7/c1-4-7-8-9-22(23(5-2)33(38)18-34)27(36)31-17-32-28(37)25-11-10-24(40-25)19-14-20(26(35)30-13-12-29)16-21(15-19)39-6-3/h10-11,14-16,18,22-23,38H,4-9,12-13,17,29H2,1-3H3,(H,30,35)(H,31,36)(H,32,37)/t22-,23-/m1/s1

Standard InChI Key:  ILFMRQDLKYEUED-DHIUTWEWSA-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: 559.66

Molecular Weight (Monoisotopic): 559.3006

AlogP: 2.66

#Rotatable Bonds: 18

Polar Surface Area: 176.23

Molecular Species: BASE

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.22

CX Basic pKa: 9.22

CX LogP: 0.68

CX LogD: 0.06

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.06

Np Likeness Score: -0.42

References

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

Source

Source(1):

• Patent Bioactivity Data