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

ID: ALA4527883

PubChem CID: 155545519

Max Phase: Preclinical

Molecular Formula: C34H34N2O2

Molecular Weight: 502.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(CN2c3ccccc3C3(Cc4cccc(C)c4)CCN(C(=O)COc4ccccc4)C23)c1

Standard InChI:  InChI=1S/C34H34N2O2/c1-25-10-8-12-27(20-25)22-34-18-19-35(32(37)24-38-29-14-4-3-5-15-29)33(34)36(31-17-7-6-16-30(31)34)23-28-13-9-11-26(2)21-28/h3-17,20-21,33H,18-19,22-24H2,1-2H3

Standard InChI Key:  DUPMQJFPPWREBD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4527883

   ---

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: 502.66

Molecular Weight (Monoisotopic): 502.2620

AlogP: 6.44

#Rotatable Bonds: 7

Polar Surface Area: 32.78

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.81

CX LogD: 7.81

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -0.26

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