(R)-9-Isopropyl-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diyl diacetate

ID: ALA4537900

PubChem CID: 146025822

Max Phase: Preclinical

Molecular Formula: C24H27NO4

Molecular Weight: 393.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1c(C(C)C)cc2c(c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3

Standard InChI:  InChI=1S/C24H27NO4/c1-13(2)19-11-17-12-20-21-16(9-10-25(20)5)7-6-8-18(21)22(17)24(29-15(4)27)23(19)28-14(3)26/h6-8,11,13,20H,9-10,12H2,1-5H3/t20-/m1/s1

Standard InChI Key:  KFEHEEITVOEJOF-HXUWFJFHSA-N

Molfile:  

 
     RDKit          2D

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   26.0293   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5981   -1.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3036   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8882   -0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1997   -4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7649   -2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4828   -3.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4953   -5.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6036   -5.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 21  1  6
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M  END

Alternative Forms

1. Parent:

   

   ALA4537900

   ---

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: 393.48

Molecular Weight (Monoisotopic): 393.1940

AlogP: 4.41

#Rotatable Bonds: 3

Polar Surface Area: 55.84

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.54

CX LogP: 4.16

CX LogD: 3.78

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: 1.18

References

1. Park H, Urs AN, Zimmerman J, Liu C, Wang Q, Urs NM..  (2020)  Structure-Functional-Selectivity Relationship Studies of Novel Apomorphine Analogs to Develop D1R/D2R Biased Ligands.,  11  (3): [PMID:32184974] [10.1021/acsmedchemlett.9b00575]

Source

Source(1):

• Scientific Literature