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

ID: ALA4551824

PubChem CID: 155555856

Max Phase: Preclinical

Molecular Formula: C34H42N2O

Molecular Weight: 494.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCC(=O)N1CCC2(Cc3ccccc3C)c3ccccc3N(Cc3ccccc3C)C12

Standard InChI:  InChI=1S/C34H42N2O/c1-4-5-6-7-8-21-32(37)35-23-22-34(24-28-17-11-9-15-26(28)2)30-19-13-14-20-31(30)36(33(34)35)25-29-18-12-10-16-27(29)3/h9-20,33H,4-8,21-25H2,1-3H3

Standard InChI Key:  YDRTWPPFSFRHAO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4551824

   ---

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: 494.72

Molecular Weight (Monoisotopic): 494.3297

AlogP: 7.72

#Rotatable Bonds: 10

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: 9.22

CX LogD: 9.22

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: 0.12

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