SID49735321

ID: ALA1408708

Chembl Id: CHEMBL1408708

PubChem CID: 24793663

Max Phase: Preclinical

Molecular Formula: C25H29N3O3S

Molecular Weight: 451.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N=C(C)c2c(C)ccc(C)c2S3)CC1

Standard InChI:  InChI=1S/C25H29N3O3S/c1-5-31-25(30)28-12-10-19(11-13-28)27-24(29)18-8-9-21-20(14-18)26-17(4)22-15(2)6-7-16(3)23(22)32-21/h6-9,14,19H,5,10-13H2,1-4H3,(H,27,29)

Standard InChI Key:  RNFZELMOPCBCPY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1408708

   Ethyl 4-[(6,7,10-trimethylbenzo[b][1,4]benzothiazepin-3-yl)carbonylamino]piperidine-1-carboxylate

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: 451.59

Molecular Weight (Monoisotopic): 451.1930

AlogP: 5.26

#Rotatable Bonds: 3

Polar Surface Area: 71.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.42

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.69

Np Likeness Score: -1.08

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays