(7-Methoxy-5-aminobenzo[b]thiophen-2-yl)(3,4,5-trimethoxyphenyl)methanone

ID: ALA3099862

Chembl Id: CHEMBL3099862

PubChem CID: 72737605

Max Phase: Preclinical

Molecular Formula: C19H19NO5S

Molecular Weight: 373.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)c2cc3cc(N)cc(OC)c3s2)cc(OC)c1OC

Standard InChI:  InChI=1S/C19H19NO5S/c1-22-13-6-10(7-14(23-2)18(13)25-4)17(21)16-8-11-5-12(20)9-15(24-3)19(11)26-16/h5-9H,20H2,1-4H3

Standard InChI Key:  MPZVMPIHHOVIEC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3099862

   (5-Amino-7-methoxy-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 373.43

Molecular Weight (Monoisotopic): 373.0984

AlogP: 3.75

#Rotatable Bonds: 6

Polar Surface Area: 80.01

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.77

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.52

Np Likeness Score: -0.26

References

1. Romagnoli R, Baraldi PG, Lopez-Cara C, Preti D, Aghazadeh Tabrizi M, Balzarini J, Bassetto M, Brancale A, Fu XH, Gao Y, Li J, Zhang SZ, Hamel E, Bortolozzi R, Basso G, Viola G..  (2013)  Concise synthesis and biological evaluation of 2-Aroyl-5-amino benzo[b]thiophene derivatives as a novel class of potent antimitotic agents.,  56  (22): [PMID:24164557] [10.1021/jm4013938]

Source

Source(1):

• Scientific Literature