ID: ALA4238861

Max Phase: Preclinical

Molecular Formula: C25H25F2N5O2

Molecular Weight: 465.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c4c(F)cc(F)cc43)cn2)cn1

Standard InChI:  InChI=1S/C25H25F2N5O2/c1-31-13-16(11-29-31)20-7-6-15(10-28-20)12-32-14-18(24-19(27)8-17(26)9-22(24)32)25(34)30-21-4-2-3-5-23(21)33/h6-11,13-14,21,23,33H,2-5,12H2,1H3,(H,30,34)/t21-,23-/m0/s1

Standard InChI Key:  ZZMZFDCJQBUOOI-GMAHTHKFSA-N

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

Properties

Molecular Weight: 465.50

Molecular Weight (Monoisotopic): 465.1976

AlogP: 3.80

#Rotatable Bonds: 5

Polar Surface Area: 84.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.74

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -1.49

References

1. Engers JL, Childress ES, Long MF, Capstick RA, Luscombe VB, Cho HP, Dickerson JW, Rook JM, Blobaum AL, Niswender CM, Engers DW, Conn PJ, Lindsley CW..  (2018)  VU6007477, a Novel M1 PAM Based on a Pyrrolo[2,3-b]pyridine Carboxamide Core Devoid of Cholinergic Adverse Events.,  9  (9): [PMID:30258541] [10.1021/acsmedchemlett.8b00261]

2. Wold EA, Chen J, Cunningham KA, Zhou J..  (2018)  Allosteric Modulation of Class A GPCRs: Targets, Agents, and Emerging Concepts.,  62  (1): [PMID:30106578] [10.1021/acs.jmedchem.8b00875]

Source

Source(1):

• Scientific Literature