ID: ALA4590682

Max Phase: Preclinical

Molecular Formula: C36H34F3N3O4S

Molecular Weight: 661.75

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CC(c2ccccc2)Oc2cc(O)c(CN3CCN(CCCN4c5ccccc5Sc5ccc(C(F)(F)F)cc54)CC3)c(O)c21

Standard InChI:  InChI=1S/C36H34F3N3O4S/c37-36(38,39)24-11-12-33-27(19-24)42(26-9-4-5-10-32(26)47-33)14-6-13-40-15-17-41(18-16-40)22-25-28(43)20-31-34(35(25)45)29(44)21-30(46-31)23-7-2-1-3-8-23/h1-5,7-12,19-20,30,43,45H,6,13-18,21-22H2

Standard InChI Key:  DRCOUFVEKLOCDT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 661.75

Molecular Weight (Monoisotopic): 661.2222

AlogP: 7.63

#Rotatable Bonds: 7

Polar Surface Area: 76.48

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.63

CX Basic pKa: 7.61

CX LogP: 6.81

CX LogD: 6.77

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.21

Np Likeness Score: -0.24

References

1. Gao Y, Sun TY, Bai WF, Bai CG..  (2019)  Design, synthesis and evaluation of novel phenothiazine derivatives as inhibitors of breast cancer stem cells.,  183  [PMID:31541872] [10.1016/j.ejmech.2019.111692]

Source

Source(1):

• Scientific Literature