ID: ALA4474323

Max Phase: Preclinical

Molecular Formula: C35H35N3O4S

Molecular Weight: 593.75

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CC(c2ccccc2)Oc2cc(O)c(CN3CCN(CCCN4c5ccccc5Sc5ccccc54)CC3)c(O)c21

Standard InChI:  InChI=1S/C35H35N3O4S/c39-28-21-31-34(29(40)22-30(42-31)24-9-2-1-3-10-24)35(41)25(28)23-37-19-17-36(18-20-37)15-8-16-38-26-11-4-6-13-32(26)43-33-14-7-5-12-27(33)38/h1-7,9-14,21,30,39,41H,8,15-20,22-23H2

Standard InChI Key:  XKJZOZBZQUPVRT-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: 593.75

Molecular Weight (Monoisotopic): 593.2348

AlogP: 6.61

#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: 5.92

CX LogD: 5.89

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.25

Np Likeness Score: 0.06

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