3,18-Debenzoyl Gnidimacrin

ID: ALA4460901

PubChem CID: 155528169

Max Phase: Preclinical

Molecular Formula: C30H46O10

Molecular Weight: 566.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(C)[C@]12C[C@@H](CO)[C@@]34OC5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@@]1(O)[C@H]4[C@H]([C@H](C)[C@@H]1O)[C@H](C)CCCCCC[C@H]5O)O2

Standard InChI:  InChI=1S/C30H46O10/c1-14(2)26-11-17(12-31)29-20-23(26)38-30(39-26,40-29)18(33)10-8-6-5-7-9-15(3)19-16(4)22(34)28(36,21(19)29)25(35)27(13-32)24(20)37-27/h15-25,31-36H,1,5-13H2,2-4H3/t15-,16+,17+,18-,19+,20-,21-,22+,23-,24+,25-,26-,27+,28-,29-,30?/m1/s1

Standard InChI Key:  PUJQYFCUKWCEAI-ABQCKGNRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4460901

   ---

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: 566.69

Molecular Weight (Monoisotopic): 566.3091

AlogP: 0.60

#Rotatable Bonds: 3

Polar Surface Area: 161.60

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.05

CX Basic pKa: ┄

CX LogP: 0.76

CX LogD: 0.76

Aromatic Rings: ┄

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: 2.78

References

1. Liu Q, Cheng YY, Li W, Huang L, Asada Y, Hsieh MT, Morris-Natschke SL, Chen CH, Koike K, Lee KH..  (2019)  Synthesis and Structure-Activity Relationship Correlations of Gnidimacrin Derivatives as Potent HIV-1 Inhibitors and HIV Latency Reversing Agents.,  62  (15): [PMID:31343875] [10.1021/acs.jmedchem.9b00339]

Source

Source(1):

• Scientific Literature