(1-(tert-butoxycarbonyl)piperidin-4-yl)methyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

ID: ALA4288289

Chembl Id: CHEMBL4288289

PubChem CID: 145991872

Max Phase: Preclinical

Molecular Formula: C30H39BrN2O5

Molecular Weight: 587.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)C(c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1

Standard InChI:  InChI=1S/C30H39BrN2O5/c1-18-24(27(35)37-17-19-10-12-33(13-11-19)28(36)38-29(2,3)4)25(20-8-7-9-21(31)14-20)26-22(32-18)15-30(5,6)16-23(26)34/h7-9,14,19,25,32H,10-13,15-17H2,1-6H3

Standard InChI Key:  QXRHCJQRPJNXHT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4288289

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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: 587.56

Molecular Weight (Monoisotopic): 586.2042

AlogP: 6.24

#Rotatable Bonds: 4

Polar Surface Area: 84.94

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: 4.88

CX LogD: 4.88

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.42

Np Likeness Score: -1.05

References

1. Gómez-Galeno JE, Hurtado C, Cheng J, Yardimci C, Mercola M, Cashman JR..  (2018)  b-Annulated 1,4-dihydropyridines as Notch inhibitors.,  28  (20): [PMID:30201292] [10.1016/j.bmcl.2018.09.002]

Source

Source(1):

• Scientific Literature