ID: ALA4526276

Max Phase: Preclinical

Molecular Formula: C26H34F3N4O10P

Molecular Weight: 536.52

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C24H33N4O8P.C2HF3O2/c1-3-5-6-8-19(22(4-2)28(33)15-29)23(31)25-14-26-24(32)21-10-7-9-20(27-21)16-11-17(30)13-18(12-16)37(34,35)36;3-2(4,5)1(6)7/h7,9-13,15,19,22,30,33H,3-6,8,14H2,1-2H3,(H,25,31)(H,26,32)(H2,34,35,36);(H,6,7)/t19-,22-;/m1./s1

Standard InChI Key:  GKYPNZRIUXBBOO-JENXBZAWSA-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: 536.52

Molecular Weight (Monoisotopic): 536.2036

AlogP: 1.88

#Rotatable Bonds: 14

Polar Surface Area: 189.39

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.41

CX Basic pKa: 2.39

CX LogP: 0.90

CX LogD: -1.59

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.05

Np Likeness Score: 0.07

References

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

Source

Source(1):

• Patent Bioactivity Data