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 cyclopropanecarbonyl(phenyl)carbamothioate

ID: ALA4643200

PubChem CID: 156018879

Max Phase: Preclinical

Molecular Formula: C31H33N3O2S

Molecular Weight: 511.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@]12C=C(COC(=S)N(C(=O)C3CC3)c3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42

Standard InChI:  InChI=1S/C31H33N3O2S/c1-2-31-16-8-17-32-18-15-25-24-11-6-7-12-26(24)33(27(25)28(31)32)23(19-31)20-36-30(37)34(29(35)21-13-14-21)22-9-4-3-5-10-22/h3-7,9-12,19,21,28H,2,8,13-18,20H2,1H3/t28-,31+/m1/s1

Standard InChI Key:  NRKHVUXQDDELGQ-MVSFAKPFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4643200

   ---

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: 511.69

Molecular Weight (Monoisotopic): 511.2293

AlogP: 6.33

#Rotatable Bonds: 5

Polar Surface Area: 37.71

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.08

CX LogP: 6.51

CX LogD: 6.34

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: 0.19

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