(R)-N-(1'-((9H-carbazol-3-yl)methyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl)acetamide

ID: ALA1934123

Chembl Id: CHEMBL1934123

PubChem CID: 10410064

Max Phase: Preclinical

Molecular Formula: C28H29N3O

Molecular Weight: 423.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H]1CC2(CCN(Cc3ccc4[nH]c5ccccc5c4c3)CC2)c2ccccc21

Standard InChI:  InChI=1S/C28H29N3O/c1-19(32)29-27-17-28(24-8-4-2-7-22(24)27)12-14-31(15-13-28)18-20-10-11-26-23(16-20)21-6-3-5-9-25(21)30-26/h2-11,16,27,30H,12-15,17-18H2,1H3,(H,29,32)/t27-/m1/s1

Standard InChI Key:  FYCCIHGGLTVNRX-HHHXNRCGSA-N

Alternative Forms

1. Parent:

   

   ALA1934123

   N-[(1R)-1'-(9H-carbazol-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 423.56

Molecular Weight (Monoisotopic): 423.2311

AlogP: 5.44

#Rotatable Bonds: 3

Polar Surface Area: 48.13

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.49

CX LogP: 4.13

CX LogD: 2.06

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -0.26

References

1. Chen X, Mihalic J, Fan P, Liang L, Lindstrom M, Wong S, Ye Q, Fu Y, Jaen J, Chen JL, Dai K, Li L..  (2012)  Discovery and characterization of a potent and selective antagonist of melanin-concentrating hormone receptor 2.,  22  (1): [PMID:22123324] [10.1016/j.bmcl.2011.10.125]

2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

Source

Source(2):

• Scientific Literature
• AstraZeneca Deposited Data