ID: ALA5189571

Max Phase: Preclinical

Molecular Formula: C16H18F3N3O4S

Molecular Weight: 405.40

Representations

Canonical SMILES:  O=C(CCCCCCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1)NO

Standard InChI:  InChI=1S/C16H18F3N3O4S/c17-16(18,19)26-10-7-8-11-12(9-10)27-15(20-11)21-13(23)5-3-1-2-4-6-14(24)22-25/h7-9,25H,1-6H2,(H,22,24)(H,20,21,23)

Standard InChI Key:  VYQDOPQZKLHMPQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 405.40

Molecular Weight (Monoisotopic): 405.0970

AlogP: 3.98

#Rotatable Bonds: 9

Polar Surface Area: 100.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.89

CX Basic pKa:

CX LogP: 4.26

CX LogD: 4.14

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.33

Np Likeness Score: -1.55

References

1. Wan Y, Long J, Gao H, Tang Z..  (2021)  2-Aminothiazole: A privileged scaffold for the discovery of anti-cancer agents.,  210  [PMID:33148490] [10.1016/j.ejmech.2020.112953]

Source

Source(1):

• Scientific Literature