ID: ALA447788

Max Phase: Preclinical

Molecular Formula: C26H23N6NaO12

Molecular Weight: 612.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1nc(OCc2ccccc2)c2[nH]cnc2n1)OCc1ccc(O[C@@H]2OC(C(=O)[O-])[C@@H](O)C(O)[C@@H]2O)c([N+](=O)[O-])c1.[Na+]

Standard InChI:  InChI=1S/C26H24N6O12.Na/c33-17-18(34)20(23(36)37)44-24(19(17)35)43-15-7-6-13(8-14(15)32(39)40)10-42-26(38)31-25-29-21-16(27-11-28-21)22(30-25)41-9-12-4-2-1-3-5-12;/h1-8,11,17-20,24,33-35H,9-10H2,(H,36,37)(H2,27,28,29,30,31,38);/q;+1/p-1/t17?,18-,19-,20?,24+;/m0./s1

Standard InChI Key:  OISAVGIDUCMOEI-JEIFZWFMSA-M

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: 612.51

Molecular Weight (Monoisotopic): 612.1452

AlogP: 0.86

#Rotatable Bonds: 10

Polar Surface Area: 261.61

Molecular Species: ACID

HBA: 14

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.70

CX Basic pKa: 1.67

CX LogP: 1.57

CX LogD: -1.75

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.11

Np Likeness Score: -0.01

References

1. Wei G, Loktionova NA, Pegg AE, Moschel RC..  (2005)  Beta-glucuronidase-cleavable prodrugs of O6-benzylguanine and O6-benzyl-2'-deoxyguanosine.,  48  (1): [PMID:15634019] [10.1021/jm0493865]

Source

Source(1):

• Scientific Literature