ID: ALA4521031

Max Phase: Preclinical

Molecular Formula: C35H39N5O8S2

Molecular Weight: 721.86

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CCC(=O)N1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1)OCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C35H39N5O8S2/c41-32(17-18-33(42)46-25-8-9-26-47-34-35(40(43)48-36-34)50(44,45)27-11-2-1-3-12-27)38-23-21-37(22-24-38)19-10-20-39-28-13-4-6-15-30(28)49-31-16-7-5-14-29(31)39/h1-7,11-16H,8-10,17-26H2

Standard InChI Key:  JFSXPSBFOILNMQ-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: 721.86

Molecular Weight (Monoisotopic): 721.2240

AlogP: 4.46

#Rotatable Bonds: 15

Polar Surface Area: 149.43

Molecular Species: NEUTRAL

HBA: 12

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.87

CX LogP: 3.26

CX LogD: 3.15

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.10

Np Likeness Score: -1.13

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