ID: ALA4593966

Max Phase: Preclinical

Molecular Formula: C30H40N4O11

Molecular Weight: 632.67

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C30H40N4O11/c1-4-7-8-9-20(22(5-2)34(43)18-35)28(40)31-17-32-29(41)24-13-12-23(45-24)19-10-11-21(25(14-19)44-6-3)30(42)33(15-26(36)37)16-27(38)39/h10-14,18,20,22,43H,4-9,15-17H2,1-3H3,(H,31,40)(H,32,41)(H,36,37)(H,38,39)/t20-,22-/m1/s1

Standard InChI Key:  XAAWCFKTKXQICU-IFMALSPDSA-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: 2.58

#Rotatable Bonds: 20

Polar Surface Area: 216.02

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.61

CX Basic pKa:

CX LogP: 1.60

CX LogD: -4.82

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.05

Np Likeness Score: -0.44

References

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

Source

Source(1):

• Patent Bioactivity Data