ID: ALA2147152

Max Phase: Preclinical

Molecular Formula: C21H25N5O4

Molecular Weight: 411.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCCC4)nc32)[C@H](O)[C@@H]1Oc1ccccc1

Standard InChI:  InChI=1S/C21H25N5O4/c1-12-17(29-13-7-3-2-4-8-13)16(27)20(28-12)26-11-23-15-18(22)24-21(25-19(15)26)30-14-9-5-6-10-14/h2-4,7-8,11-12,14,16-17,20,27H,5-6,9-10H2,1H3,(H2,22,24,25)/t12-,16-,17-,20-/m1/s1

Standard InChI Key:  SCIIJWJESNIBIM-QQRWZLOUSA-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: 411.46

Molecular Weight (Monoisotopic): 411.1907

AlogP: 2.46

#Rotatable Bonds: 5

Polar Surface Area: 117.54

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.58

CX Basic pKa: 4.18

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.66

Np Likeness Score: 0.58

References

1. Buurman ET, Laganas VA, Liu CF, Manchester JI..  (2012)  Antimicrobial Activity of Adenine-Based Inhibitors of NAD(+)-Dependent DNA Ligase.,  3  (8): [PMID:24900527] [10.1021/ml300169x]

Source

Source(1):

• Scientific Literature