ID: ALA1812056

Max Phase: Preclinical

Molecular Formula: C29H36FN6O8P

Molecular Weight: 646.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)F

Standard InChI:  InChI=1S/C29H36FN6O8P/c1-16(25(38)43-28(2,3)4)35-45(39,44-19-13-9-11-17-10-7-8-12-18(17)19)41-14-20-22(37)29(5,30)26(42-20)36-15-32-21-23(36)33-27(31)34-24(21)40-6/h7-13,15-16,20,22,26,37H,14H2,1-6H3,(H,35,39)(H2,31,33,34)/t16-,20+,22+,26+,29+,45?/m0/s1

Standard InChI Key:  RPFOMIKETQHXGM-XQZHRBLHSA-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: 646.61

Molecular Weight (Monoisotopic): 646.2316

AlogP: 4.08

#Rotatable Bonds: 10

Polar Surface Area: 182.17

Molecular Species: NEUTRAL

HBA: 13

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.24

CX Basic pKa: 4.46

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.17

Np Likeness Score: 0.07

References

1. Murakami E, Bao H, Mosley RT, Du J, Sofia MJ, Furman PA..  (2011)  Adenosine deaminase-like protein 1 (ADAL1): characterization and substrate specificity in the hydrolysis of N(6)- or O(6)-substituted purine or 2-aminopurine nucleoside monophosphates.,  54  (16): [PMID:21755941] [10.1021/jm200650j]

Source

Source(1):

• Scientific Literature