1-(7-methoxy-1-(10H-phenothiazine-3-carbonyl)indolizin-3-yl)ethan-1-one

ID: ALA5282982

Max Phase: Preclinical

Molecular Formula: C24H18N2O3S

Molecular Weight: 414.49

Names and Identifiers

Canonical SMILES:  COc1ccn2c(C(C)=O)cc(C(=O)c3ccc4c(c3)Sc3ccccc3N4)c2c1

Standard InChI:  InChI=1S/C24H18N2O3S/c1-14(27)20-13-17(21-12-16(29-2)9-10-26(20)21)24(28)15-7-8-19-23(11-15)30-22-6-4-3-5-18(22)25-19/h3-13,25H,1-2H3

Standard InChI Key:  BCMHNIFQYIRJNQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5282982

   ---

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

Calculated Properties

Molecular Weight: 414.49

Molecular Weight (Monoisotopic): 414.1038

AlogP: 5.59

#Rotatable Bonds: 4

Polar Surface Area: 59.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: -0.70

References

1. Shuai W, Wang G, Zhang Y, Bu F, Zhang S, Miller DD, Li W, Ouyang L, Wang Y..  (2021)  Recent Progress on Tubulin Inhibitors with Dual Targeting Capabilities for Cancer Therapy.,  64  (12.0): [PMID:34101463] [10.1021/acs.jmedchem.1c00100]

Source

Source(1):

• Scientific Literature