ID: ALA3350536

Max Phase: Preclinical

Molecular Formula: C14H23IN7O14P3

Molecular Weight: 733.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1nc(NCCNC(=O)CI)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/C14H23IN7O14P3/c15-3-7(23)17-1-2-18-14-21-8-11(16)19-5-20-12(8)22(14)13-10(25)9(24)6(34-13)4-33-38(29,30)36-39(31,32)35-37(26,27)28/h5-6,9-10,13,24-25H,1-4H2,(H,17,23)(H,18,21)(H,29,30)(H,31,32)(H2,16,19,20)(H2,26,27,28)/t6-,9-,10-,13-/m1/s1

Standard InChI Key:  BGCGMPPUUGVLHY-ZRFIDHNTSA-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: 733.20

Molecular Weight (Monoisotopic): 732.9561

AlogP: -1.67

#Rotatable Bonds: 13

Polar Surface Area: 320.26

Molecular Species: ACID

HBA: 16

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa: 4.48

CX LogP: -5.19

CX LogD: -10.34

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.05

Np Likeness Score: 0.56

References

1. Hampton A, Patel AD, Chawla RR, Kappler F, Hai TT..  (1982)  Use of adenine nucleotide derivatives to assess the potential of exo-active-site-directed reagents as species- or isozyme-specific enzyme inactivators. 5. Interactions of adenosine 5'-triphosphate derivatives with rat pyruvate kinases, Escherichia coli thymidine kinase, and yeast and rat hexokinases.,  25  (4): [PMID:7040662] [10.1021/jm00346a011]

Source

Source(1):

• Scientific Literature