1-(3a,8-bis(3-methylbenzyl)-3,3a,8,8a-tetrahydropyrrolo[2,3-b]indol-1(2H)-yl)heptan-1-one

ID: ALA4591553

PubChem CID: 155568222

Max Phase: Preclinical

Molecular Formula: C33H40N2O

Molecular Weight: 480.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCC(=O)N1CCC2(Cc3cccc(C)c3)c3ccccc3N(Cc3cccc(C)c3)C12

Standard InChI:  InChI=1S/C33H40N2O/c1-4-5-6-7-18-31(36)34-20-19-33(23-27-14-10-12-25(2)21-27)29-16-8-9-17-30(29)35(32(33)34)24-28-15-11-13-26(3)22-28/h8-17,21-22,32H,4-7,18-20,23-24H2,1-3H3

Standard InChI Key:  IGAWKRWFHXMGMQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4591553

   ---

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: 480.70

Molecular Weight (Monoisotopic): 480.3141

AlogP: 7.33

#Rotatable Bonds: 9

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.77

CX LogD: 8.77

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: 0.07

References

1. Zheng S, Zhu R, Zhou X, Chen L, Bai H, Zhang J..  (2019)  Synthesis and biological evaluation of calycanthaceous alkaloid analogs.,  27  (21): [PMID:31521458] [10.1016/j.bmc.2019.115088]

Source

Source(1):

• Scientific Literature