ID: ALA3621646

Max Phase: Preclinical

Molecular Formula: C20H16FN5S

Molecular Weight: 377.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn2c(-c3nc4cc(C)c(C)cc4[nH]3)c(-c3ccc(F)cc3)nc2s1

Standard InChI:  InChI=1S/C20H16FN5S/c1-10-8-15-16(9-11(10)2)23-19(22-15)18-17(13-4-6-14(21)7-5-13)24-20-26(18)25-12(3)27-20/h4-9H,1-3H3,(H,22,23)

Standard InChI Key:  USCPECBGTCWKFQ-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: 377.45

Molecular Weight (Monoisotopic): 377.1110

AlogP: 5.07

#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: 11.01

CX Basic pKa: 4.83

CX LogP: 5.34

CX LogD: 5.34

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.47

Np Likeness Score: -1.74

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