ID: ALA4554481

Max Phase: Preclinical

Molecular Formula: C29H38ClN5O9

Molecular Weight: 599.64

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)n1)[C@@H](CC)N(O)C=O.Cl

Standard InChI:  InChI=1S/C29H37N5O9.ClH/c1-3-5-6-8-20(24(4-2)34(43)17-35)27(39)30-16-31-28(40)22-10-7-9-21(32-22)18-11-13-19(14-12-18)26(38)33-23(29(41)42)15-25(36)37;/h7,9-14,17,20,23-24,43H,3-6,8,15-16H2,1-2H3,(H,30,39)(H,31,40)(H,33,38)(H,36,37)(H,41,42);1H/t20-,23+,24-;/m1./s1

Standard InChI Key:  NUEUEJHBAWKCQA-HGSHJSECSA-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: 599.64

Molecular Weight (Monoisotopic): 599.2591

AlogP: 2.03

#Rotatable Bonds: 18

Polar Surface Area: 215.33

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.23

CX Basic pKa: 2.26

CX LogP: 2.20

CX LogD: -3.33

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.05

Np Likeness Score: -0.12

References

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

Source

Source(1):

• Patent Bioactivity Data