(4aR,6aS,6bR,8aR,12aR,12bR,14bS)-N-ethynyl-2,2,6a,6b,9,9,12a-heptamethyl-N-(3-(3-methyl-3H-diazirin-3-yl)propyl)-5,10-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxamide

ID: ALA5199121

PubChem CID: 168290682

Max Phase: Preclinical

Molecular Formula: C37H53N3O3

Molecular Weight: 587.85

Names and Identifiers

Canonical SMILES:  C#CN(CCCC1(C)N=N1)C(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2=O

Standard InChI:  InChI=1S/C37H53N3O3/c1-10-40(21-11-16-36(9)38-39-36)30(43)37-20-19-31(2,3)22-25(37)24-12-13-27-33(6)17-15-28(41)32(4,5)26(33)14-18-34(27,7)35(24,8)23-29(37)42/h1,12,25-27H,11,13-23H2,2-9H3/t25-,26-,27+,33-,34+,35+,37+/m0/s1

Standard InChI Key:  IRHWUWWHIVLSMZ-PJKIHQKTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5199121

   ---

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: 587.85

Molecular Weight (Monoisotopic): 587.4087

AlogP: 7.92

#Rotatable Bonds: 5

Polar Surface Area: 79.17

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.42

CX LogD: 8.42

Aromatic Rings: ┄

Heavy Atoms: 43

QED Weighted: 0.14

Np Likeness Score: 2.17

References

1. Christy MP, Uekusa Y, Gerwick L, Gerwick WH..  (2021)  Natural Products with Potential to Treat RNA Virus Pathogens Including SARS-CoV-2.,  84  (1.0): [PMID:33352046] [10.1021/acs.jnatprod.0c00968]

Source

Source(1):

• Scientific Literature