(6aR,9R)-4-(2-(dimethylamino)ethyl)-N-phenyl-9-(pyrrolidine-1-carbonyl)-4,6,6a,8,9,10b-hexahydroindolo[4,3-fg]quinoline-7(3H)-carboxamide

ID: ALA5287540

Chembl Id: CHEMBL5287540

Max Phase: Preclinical

Molecular Formula: C30H37N5O2

Molecular Weight: 499.66

Names and Identifiers

Canonical SMILES:  CN(C)CCn1cc2c3c1CC=CC3C1=C[C@@H](C(=O)N3CCCC3)CN(C(=O)Nc3ccccc3)[C@@H]1C2

Standard InChI:  InChI=1S/C30H37N5O2/c1-32(2)15-16-34-19-21-18-27-25(24-11-8-12-26(34)28(21)24)17-22(29(36)33-13-6-7-14-33)20-35(27)30(37)31-23-9-4-3-5-10-23/h3-5,8-11,17,19,22,24,27H,6-7,12-16,18,20H2,1-2H3,(H,31,37)/t22-,24?,27-/m1/s1

Standard InChI Key:  ZLLNKIXUTMPLHB-UNKBGUKKSA-N

Alternative Forms

1. Parent:

   

   ALA5287540

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 499.66

Molecular Weight (Monoisotopic): 499.2947

AlogP: 3.88

#Rotatable Bonds: 5

Polar Surface Area: 60.82

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.36

CX Basic pKa: 9.07

CX LogP: 2.82

CX LogD: 1.15

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.64

Np Likeness Score: -0.36

References

1. Andrews SP, Cox RJ..  (2016)  Small Molecule CXCR3 Antagonists.,  59  (7): [PMID:26535614] [10.1021/acs.jmedchem.5b01337]

Source

Source(1):

• Scientific Literature