ID: ALA4594067

Max Phase: Preclinical

Molecular Formula: C30H40N4O11

Molecular Weight: 632.67

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C30H40N4O11/c1-4-7-8-9-21(23(5-2)34(43)17-35)28(39)31-16-32-29(40)25-11-10-24(45-25)18-12-19(14-20(13-18)44-6-3)27(38)33-22(30(41)42)15-26(36)37/h10-14,17,21-23,43H,4-9,15-16H2,1-3H3,(H,31,39)(H,32,40)(H,33,38)(H,36,37)(H,41,42)/t21-,22-,23-/m1/s1

Standard InChI Key:  XMDFFLGMSCXCQA-DNVJHFABSA-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: 632.67

Molecular Weight (Monoisotopic): 632.2694

AlogP: 2.63

#Rotatable Bonds: 20

Polar Surface Area: 224.81

Molecular Species: ACID

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.45

CX Basic pKa:

CX LogP: 1.83

CX LogD: -3.53

Aromatic Rings: 2

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