(4-(Thiophen-3-yl)-1-(p-tolyl)-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)methanone

ID: ALA4864675

Chembl Id: CHEMBL4864675

PubChem CID: 164620878

Max Phase: Preclinical

Molecular Formula: C25H23NO4S

Molecular Weight: 433.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)c2cn(-c3ccc(C)cc3)cc2-c2ccsc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C25H23NO4S/c1-16-5-7-19(8-6-16)26-13-20(17-9-10-31-15-17)21(14-26)24(27)18-11-22(28-2)25(30-4)23(12-18)29-3/h5-15H,1-4H3

Standard InChI Key:  IPVNWYTUTMCVEH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4864675

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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

Calculated Properties

Molecular Weight: 433.53

Molecular Weight (Monoisotopic): 433.1348

AlogP: 5.77

#Rotatable Bonds: 7

Polar Surface Area: 49.69

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.86

CX LogD: 5.86

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -0.98

References

1. Puxeddu M, Shen H, Bai R, Coluccia A, Bufano M, Nalli M, Sebastiani J, Brancaccio D, Da Pozzo E, Tremolanti C, Martini C, Orlando V, Biagioni S, Sinicropi MS, Ceramella J, Iacopetta D, Coluccia AML, Hamel E, Liu T, Silvestri R, La Regina G..  (2021)  Discovery of pyrrole derivatives for the treatment of glioblastoma and chronic myeloid leukemia.,  221  [PMID:34052717] [10.1016/j.ejmech.2021.113532]

Source

Source(1):

• Scientific Literature