N-[(1S)-1-(3-fluorophenyl)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide

ID: ALA5203084

Chembl Id: CHEMBL5203084

PubChem CID: 11237537

Max Phase: Preclinical

Molecular Formula: C29H40FN5O2

Molecular Weight: 509.67

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCN1C2CCC1CC(n1c(C)nc3c1CCN(C(=O)C(C)C)C3)C2)c1cccc(F)c1

Standard InChI:  InChI=1S/C29H40FN5O2/c1-18(2)29(37)33-12-11-28-27(17-33)31-19(3)35(28)25-15-23-8-9-24(16-25)34(23)13-10-26(32-20(4)36)21-6-5-7-22(30)14-21/h5-7,14,18,23-26H,8-13,15-17H2,1-4H3,(H,32,36)/t23?,24?,25?,26-/m0/s1

Standard InChI Key:  QETUKYDWZIRTEI-ILVMPNSOSA-N

Alternative Forms

1. Parent:

   

   ALA5203084

   US10167299, PF-232798The

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: 509.67

Molecular Weight (Monoisotopic): 509.3166

AlogP: 4.31

#Rotatable Bonds: 7

Polar Surface Area: 70.47

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.28

CX LogP: 1.99

CX LogD: 0.10

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.60

Np Likeness Score: -1.08

References

1. Xie X, Zheng YG, Chen H, Li J, Luo RH, Chen L, Zheng CB, Zhang S, Peng P, Ma D, Yang LM, Zheng YT, Liu H, Wang J..  (2022)  Structure-Based Design of Tropane Derivatives as a Novel Series of CCR5 Antagonists with Broad-Spectrum Anti-HIV-1 Activities and Improved Oral Bioavailability.,  65  (24.0): [PMID:36472561] [10.1021/acs.jmedchem.2c01383]

Source

Source(1):

• Scientific Literature