NA

ID: ALA4513950

PubChem CID: 155539054

Max Phase: Preclinical

Molecular Formula: C32H33NO11

Molecular Weight: 607.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@]2(O)[C@H](O)[C@H](C(N)=O)[C@H]3c2ccccc2)[C@@H]2OC[C@H]([C@@H](O)CO)O[C@@H]2O5)cc1

Standard InChI:  InChI=1S/C32H33NO11/c1-39-17-10-8-16(9-11-17)32-24(15-6-4-3-5-7-15)23(29(33)37)28(36)31(32,38)25-20(44-32)12-19-22(26(25)40-2)27-30(42-19)43-21(14-41-27)18(35)13-34/h3-12,18,21,23-24,27-28,30,34-36,38H,13-14H2,1-2H3,(H2,33,37)/t18-,21+,23+,24+,27-,28+,30-,31-,32-/m0/s1

Standard InChI Key:  RWLOCAODKRONHD-PHCMLFBASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4513950

   ---

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: 607.61

Molecular Weight (Monoisotopic): 607.2054

AlogP: 0.97

#Rotatable Bonds: 7

Polar Surface Area: 179.39

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: ┄

CX LogP: 0.55

CX LogD: 0.55

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.26

Np Likeness Score: 1.85

References

1. Agarwal G, Wilson JR, Kurina SJ, Anaya-Eugenio GD, Ninh TN, Burdette JE, Soejarto DD, Cheng X, Carcache de Blanco EJ, Rakotondraibe LH, Kinghorn AD..  (2019)  Structurally Modified Cyclopenta[b]benzofuran Analogues Isolated from Aglaia perviridis.,  82  (10): [PMID:31621322] [10.1021/acs.jnatprod.9b00631]

Source

Source(1):

• Scientific Literature