ID: ALA4567850

Max Phase: Preclinical

Molecular Formula: C20H24N7O7P

Molecular Weight: 505.43

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)NCCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c(=O)[nH]1

Standard InChI:  InChI=1S/C20H24N7O7P/c21-20-25-17-14(18(30)26-20)23-9-27(17)19-16(29)15(28)13(34-19)8-33-35(31,32)24-6-5-10-7-22-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,22,28-29H,5-6,8H2,(H2,24,31,32)(H3,21,25,26,30)/t13-,15-,16-,19-/m1/s1

Standard InChI Key:  ZWOSZQVWXHGFOD-NVQRDWNXSA-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: 505.43

Molecular Weight (Monoisotopic): 505.1475

AlogP: -0.25

#Rotatable Bonds: 8

Polar Surface Area: 213.63

Molecular Species: ACID

HBA: 10

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.56

CX Basic pKa: 0.44

CX LogP: -1.07

CX LogD: -3.44

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.16

Np Likeness Score: 0.73

References

1.  (2018)  SULFAMIDE AND SULFAMATE INHIBITORS OF hHint1, 

Source

Source(1):

• Patent Bioactivity Data