O-((41S,13aS)-13a-ethyl-2,3,41,5,6,13a-hexahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridin-12-yl)methyl p-tolylcarbamothioate

ID: ALA4649694

PubChem CID: 156022232

Max Phase: Preclinical

Molecular Formula: C28H31N3OS

Molecular Weight: 457.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@]12C=C(COC(=S)Nc3ccc(C)cc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42

Standard InChI:  InChI=1S/C28H31N3OS/c1-3-28-14-6-15-30-16-13-23-22-7-4-5-8-24(22)31(25(23)26(28)30)21(17-28)18-32-27(33)29-20-11-9-19(2)10-12-20/h4-5,7-12,17,26H,3,6,13-16,18H2,1-2H3,(H,29,33)/t26-,28+/m1/s1

Standard InChI Key:  UFGKTUSMOVJXPS-IAPPQJPRSA-N

Molfile:  

 
     RDKit          2D

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    7.1241   -6.1070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 31 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4649694

   ---

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: 457.64

Molecular Weight (Monoisotopic): 457.2188

AlogP: 6.31

#Rotatable Bonds: 4

Polar Surface Area: 29.43

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.56

CX Basic pKa: 7.23

CX LogP: 5.86

CX LogD: 5.79

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: 0.15

References

1. Pan BW, Shi Y, Li WC, Wang Q, Pan M, Wu Q, Fu HZ..  (2020)  Synthesis and biological evaluation of Vinpocetine derivatives.,  30  (2): [PMID:31859156] [10.1016/j.bmcl.2019.05.052]

Source

Source(1):

• Scientific Literature