Methyl (4aS,12bS)-12-{2-[(4-Bromophenyl)formamido]ethyl}-1-cyano-4a-ethyl-1H,2H,3H,4H,4aH,12bH-indolo[1,2-h]1,7-naphthyridine-6-carboxylate

ID: ALA4558185

PubChem CID: 155557362

Max Phase: Preclinical

Molecular Formula: C29H29BrN4O3

Molecular Weight: 561.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@]12C=C(C(=O)OC)n3c(c(CCNC(=O)c4ccc(Br)cc4)c4ccccc43)[C@H]1N(C#N)CCC2

Standard InChI:  InChI=1S/C29H29BrN4O3/c1-3-29-14-6-16-33(18-31)26(29)25-22(13-15-32-27(35)19-9-11-20(30)12-10-19)21-7-4-5-8-23(21)34(25)24(17-29)28(36)37-2/h4-5,7-12,17,26H,3,6,13-16H2,1-2H3,(H,32,35)/t26-,29+/m1/s1

Standard InChI Key:  IUXSPRUXYTWDEG-UHSQPCAPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4558185

   ---

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: 561.48

Molecular Weight (Monoisotopic): 560.1423

AlogP: 5.42

#Rotatable Bonds: 6

Polar Surface Area: 87.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.51

CX LogD: 5.51

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -0.15

References

1. Norwood VM, Brice-Tutt AC, Eans SO, Stacy HM, Shi G, Ratnayake R, Rocca JR, Abboud KA, Li C, Luesch H, McLaughlin JP, Huigens RW..  (2020)  Preventing Morphine-Seeking Behavior through the Re-Engineering of Vincamine's Biological Activity.,  63  (10): [PMID:31913038] [10.1021/acs.jmedchem.9b01924]

Source

Source(1):

• Scientific Literature