ID: ALA3330922

Max Phase: Preclinical

Molecular Formula: C27H24FN7O

Molecular Weight: 481.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CN1CCN(c2nn3c(-c4ccccc4)nnc3c3ccccc23)CC1)Nc1ccccc1F

Standard InChI:  InChI=1S/C27H24FN7O/c28-22-12-6-7-13-23(22)29-24(36)18-33-14-16-34(17-15-33)27-21-11-5-4-10-20(21)26-31-30-25(35(26)32-27)19-8-2-1-3-9-19/h1-13H,14-18H2,(H,29,36)

Standard InChI Key:  OOVDMOCNBMMNNZ-UHFFFAOYSA-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: 481.54

Molecular Weight (Monoisotopic): 481.2026

AlogP: 3.84

#Rotatable Bonds: 5

Polar Surface Area: 78.66

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.55

CX Basic pKa: 5.53

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: -2.08

References

1. Xue DQ, Zhang XY, Wang CJ, Ma LY, Zhu N, He P, Shao KP, Chen PJ, Gu YF, Zhang XS, Wang CF, Ji CH, Zhang QR, Liu HM..  (2014)  Synthesis and anticancer activities of novel 1,2,4-triazolo[3,4-a]phthalazine derivatives.,  85  [PMID:25086915] [10.1016/j.ejmech.2014.07.031]

Source

Source(1):

• Scientific Literature