ID: ALA3621307

Max Phase: Preclinical

Molecular Formula: C18H11ClFN5S

Molecular Weight: 383.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn2c(-c3nc4cc(Cl)c(F)cc4[nH]3)c(-c3ccccc3)nc2s1

Standard InChI:  InChI=1S/C18H11ClFN5S/c1-9-24-25-16(15(23-18(25)26-9)10-5-3-2-4-6-10)17-21-13-7-11(19)12(20)8-14(13)22-17/h2-8H,1H3,(H,21,22)

Standard InChI Key:  NEOZOLZRQSJFCI-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: 383.84

Molecular Weight (Monoisotopic): 383.0408

AlogP: 5.10

#Rotatable Bonds: 2

Polar Surface Area: 58.87

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.16

CX Basic pKa: 4.26

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.46

Np Likeness Score: -1.95

References

1. Kamal A, Ponnampalli S, Vishnuvardhan MVPS, Rao MPN, Mullagiri K, Nayak VL, Chandrakant B.  (2014)  Synthesis of imidazothiadiazolebenzimidazole conjugates as mitochondrial apoptosis inducers,  5  (11): [10.1039/C4MD00219A]

Source

Source(1):

• Scientific Literature