4-[4-(3-Dimethylamino-propionylamino)-phenyl]-1,3-dioxo-3,9-dihydro-2H-1-thia-2,9-diaza-cyclopenta[b]fluorene-10-carboxylic acid ethyl ester

ID: ALA4167852

Chembl Id: CHEMBL4167852

PubChem CID: 122388297

Max Phase: Preclinical

Molecular Formula: C27H26N4O5S

Molecular Weight: 518.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c2[nH]c3ccccc3c2c(-c2ccc(NC(=O)CCN(C)C)cc2)c2c(=O)[nH][s+]([O-])c12

Standard InChI:  InChI=1S/C27H26N4O5S/c1-4-36-27(34)23-24-21(17-7-5-6-8-18(17)29-24)20(22-25(23)37(35)30-26(22)33)15-9-11-16(12-10-15)28-19(32)13-14-31(2)3/h5-12,29H,4,13-14H2,1-3H3,(H,28,32)(H,30,33)

Standard InChI Key:  MTCNDQPSNOVASM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4167852

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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: 518.60

Molecular Weight (Monoisotopic): 518.1624

AlogP: 4.62

#Rotatable Bonds: 7

Polar Surface Area: 130.35

Molecular Species: ZWITTERION

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.64

CX Basic pKa: 9.12

CX LogP: 1.74

CX LogD: 1.73

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.21

Np Likeness Score: -0.56

References

1. Saraswati AP, Ali Hussaini SM, Krishna NH, Babu BN, Kamal A..  (2018)  Glycogen synthase kinase-3 and its inhibitors: Potential target for various therapeutic conditions.,  144  [PMID:29306837] [10.1016/j.ejmech.2017.11.103]

Source

Source(1):

• Scientific Literature