ID: ALA3251359

Max Phase: Preclinical

Molecular Formula: C13H22N5O13P3S

Molecular Weight: 581.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C13H22N5O13P3S/c1-2-3-35-13-17-7-10(14)15-5-16-11(7)18(13)12-9(20)8(19)6(29-12)4-28-33(24,25)31-34(26,27)30-32(21,22)23/h5-6,8-9,12,19-20H,2-4H2,1H3,(H,24,25)(H,26,27)(H2,14,15,16)(H2,21,22,23)/t6-,8-,9-,12-/m1/s1

Standard InChI Key:  KBKAGEPSGJOKNX-WOUKDFQISA-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: 581.33

Molecular Weight (Monoisotopic): 581.0148

AlogP: -0.13

#Rotatable Bonds: 11

Polar Surface Area: 279.13

Molecular Species: ACID

HBA: 15

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa: 4.62

CX LogP: -3.23

CX LogD: -8.38

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.13

Np Likeness Score: 0.55

References

1. Hampton A, Kappler F, Picker D..  (1982)  Species- or isozyme-specific enzyme inhibitors. 4. Design of a two-site inhibitor of adenylate kinase with isozyme selectivity.,  25  (6): [PMID:6284937] [10.1021/jm00348a006]

2. Hampton A, Picker D..  (1979)  Design of species- or isozyme-specific enzyme inhibitors. 3. Species and isozymic differences between mammalian and bacterial adenylate kinases in substituent tolerance in an enzyme-substrate complex.,  22  (12): [PMID:231655] [10.1021/jm00198a018]

Source

Source(1):

• Scientific Literature