N-[(E)-(2-bromophenyl)methyleneamino]-4b,5,6,7,8,8a-hexahydrobenzothiopheno[2,3-d]pyrimidin-4-amine

ID: ALA5281523

Chembl Id: CHEMBL5281523

Max Phase: Preclinical

Molecular Formula: C17H17BrN4S

Molecular Weight: 389.32

Names and Identifiers

Canonical SMILES:  Brc1ccccc1/C=N/Nc1ncnc2c1C1CCCCC1S2

Standard InChI:  InChI=1S/C17H17BrN4S/c18-13-7-3-1-5-11(13)9-21-22-16-15-12-6-2-4-8-14(12)23-17(15)20-10-19-16/h1,3,5,7,9-10,12,14H,2,4,6,8H2,(H,19,20,22)/b21-9+

Standard InChI Key:  KVQLWXRPFMEXKG-ZVBGSRNCSA-N

Alternative Forms

1. Parent:

   

   ALA5281523

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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: 389.32

Molecular Weight (Monoisotopic): 388.0357

AlogP: 4.82

#Rotatable Bonds: 3

Polar Surface Area: 50.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.92

CX LogP: 5.58

CX LogD: 5.58

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.46

Np Likeness Score: -0.88

References

1. Nadur NF, de Azevedo LL, Caruso L, Graebin CS, Lacerda RB, Kümmerle AE..  (2021)  The long and winding road of designing phosphodiesterase inhibitors for the treatment of heart failure.,  212  [PMID:33412421] [10.1016/j.ejmech.2020.113123]

Source

Source(1):

• Scientific Literature