ID: ALA5280481

Max Phase: Preclinical

Molecular Formula: C27H35N5O2

Molecular Weight: 461.61

Representations

Canonical SMILES:  C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC[C@@H]1CC[C@@H](CNC(=O)c2cc3ccccc3[nH]2)C1

Standard InChI:  InChI=1S/C27H35N5O2/c1-18-17-34-25(22-8-9-26(28)29-15-22)16-32(18)11-10-19-6-7-20(12-19)14-30-27(33)24-13-21-4-2-3-5-23(21)31-24/h2-5,8-9,13,15,18-20,25,31H,6-7,10-12,14,16-17H2,1H3,(H2,28,29)(H,30,33)/t18-,19-,20+,25+/m0/s1

Standard InChI Key:  QIUNPJREZURMGC-UVPKRVSESA-N

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

Properties

Molecular Weight: 461.61

Molecular Weight (Monoisotopic): 461.2791

AlogP: 4.14

#Rotatable Bonds: 7

Polar Surface Area: 96.27

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.76

CX LogP: 3.27

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -0.26

References

1. Battiti FO, Zaidi SA, Katritch V, Newman AH, Bonifazi A..  (2021)  Chiral Cyclic Aliphatic Linkers as Building Blocks for Selective Dopamine D₂ or D₃ Receptor Agonists.,  64  (21.0): [PMID:34699207] [10.1021/acs.jmedchem.1c01433]

Source

Source(1):

• Scientific Literature