ID: ALA3144046

Max Phase: Preclinical

Molecular Formula: C21H27N7O14P2

Molecular Weight: 663.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1cccc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)n1

Standard InChI:  InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11+,13-,14+,15-,16+,17+,21+/m1/s1

Standard InChI Key:  LFERELMXERXKKQ-MYFZICLVSA-N

Molecule Features

Natural Product: Yes

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: 663.43

Molecular Weight (Monoisotopic): 663.1091

AlogP: -2.37

#Rotatable Bonds: 11

Polar Surface Area: 327.27

Molecular Species: ACID

HBA: 18

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.86

CX Basic pKa: 4.92

CX LogP: -5.76

CX LogD: -8.39

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.10

Np Likeness Score: 0.81

References

1. Pankiewicz KW, Zeidler J, Ciszewski LA, Bell JE, Goldstein BM, Jayaram HN, Watanabe KA..  (1993)  Synthesis of isosteric analogues of nicotinamide adenine dinucleotide containing C-nucleotide of nicotinamide or picolinamide.,  36  (13): [PMID:8099976] [10.1021/jm00065a008]

Source

Source(1):

• Scientific Literature