ID: ALA3251363

Max Phase: Preclinical

Molecular Formula: C16H20N5O13P3S

Molecular Weight: 615.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1nc(Sc1ccccc1)n2[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/C16H20N5O13P3S/c17-13-10-14(19-7-18-13)21(16(20-10)38-8-4-2-1-3-5-8)15-12(23)11(22)9(32-15)6-31-36(27,28)34-37(29,30)33-35(24,25)26/h1-5,7,9,11-12,15,22-23H,6H2,(H,27,28)(H,29,30)(H2,17,18,19)(H2,24,25,26)/t9-,11-,12-,15-/m1/s1

Standard InChI Key:  DCARDSHKJRCYNY-SDBHATRESA-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: 615.35

Molecular Weight (Monoisotopic): 614.9991

AlogP: 0.52

#Rotatable Bonds: 10

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: -2.45

CX LogD: -7.60

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.15

Np Likeness Score: 0.54

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