ID: ALA606431

Max Phase: Preclinical

Molecular Formula: C11H18AsN5O12P2

Molecular Weight: 549.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)(O)C[As](=O)(O)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C11H18AsN5O12P2/c13-9-6-10(15-3-14-9)17(4-16-6)11-8(19)7(18)5(28-11)1-27-31(25,26)29-30(23,24)2-12(20,21)22/h3-5,7-8,11,18-19H,1-2H2,(H,23,24)(H,25,26)(H2,13,14,15)(H2,20,21,22)/t5-,7-,8-,11?/m1/s1

Standard InChI Key:  KHQOAQLQNLUEQN-YNJARDAQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 549.16

Molecular Weight (Monoisotopic): 548.9643

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Bystrom CE, Pettigrew DW, Remington S, Branchaud BP.  (1997)  ATP analogs with non-transferable groups in the position as inhibitors of glycerol kinase,  7  (20): [10.1016/S0960-894X(97)10051-8]

Source

Source(1):

• Scientific Literature