ID: ALA4593307

Max Phase: Preclinical

Molecular Formula: C29H42N6O6

Molecular Weight: 570.69

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC)cc(C(=O)NCCN)c2)n1)[C@@H](CC)N(O)C=O

Standard InChI:  InChI=1S/C29H42N6O6/c1-4-7-8-10-23(26(5-2)35(40)19-36)28(38)32-18-33-29(39)25-12-9-11-24(34-25)20-15-21(27(37)31-14-13-30)17-22(16-20)41-6-3/h9,11-12,15-17,19,23,26,40H,4-8,10,13-14,18,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,39)/t23-,26-/m1/s1

Standard InChI Key:  RFMGYUJSAFCCHH-ZEQKJWHPSA-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: 570.69

Molecular Weight (Monoisotopic): 570.3166

AlogP: 2.46

#Rotatable Bonds: 18

Polar Surface Area: 175.98

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: 1.26

CX LogD: 0.63

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.06

Np Likeness Score: -0.47

References

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

Source

Source(1):

• Patent Bioactivity Data