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 naphthalen-1-ylcarbamothioate

ID: ALA4643153

PubChem CID: 156018524

Max Phase: Preclinical

Molecular Formula: C31H31N3OS

Molecular Weight: 493.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@]12C=C(COC(=S)Nc3cccc4ccccc34)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42

Standard InChI:  InChI=1S/C31H31N3OS/c1-2-31-16-8-17-33-18-15-25-24-12-5-6-14-27(24)34(28(25)29(31)33)22(19-31)20-35-30(36)32-26-13-7-10-21-9-3-4-11-23(21)26/h3-7,9-14,19,29H,2,8,15-18,20H2,1H3,(H,32,36)/t29-,31+/m1/s1

Standard InChI Key:  KMXSEKYVDFGBAT-VEEOACQBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4643153

   ---

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: 493.68

Molecular Weight (Monoisotopic): 493.2188

AlogP: 7.15

#Rotatable Bonds: 4

Polar Surface Area: 29.43

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.49

CX Basic pKa: 7.21

CX LogP: 6.29

CX LogD: 6.21

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: 0.18

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