ID: ALA5175905

Max Phase: Preclinical

Molecular Formula: C28H34FN5

Molecular Weight: 459.61

Representations

Canonical SMILES:  C[C@H]1CN(Cc2ccc(-c3cccnc3N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1

Standard InChI:  InChI=1S/C28H34FN5/c1-21-19-33(17-14-30-21)20-22-7-9-23(10-8-22)27-6-3-13-31-28(27)34-15-11-25(12-16-34)32-26-5-2-4-24(29)18-26/h2-10,13,18,21,25,30,32H,11-12,14-17,19-20H2,1H3/t21-/m0/s1

Standard InChI Key:  OXXACWCGCOROBD-NRFANRHFSA-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: 459.61

Molecular Weight (Monoisotopic): 459.2798

AlogP: 4.76

#Rotatable Bonds: 6

Polar Surface Area: 43.43

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.37

CX LogP: 4.35

CX LogD: 2.37

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -1.35

References

1. Toda N, Shida T, Takano R, Katagiri T, Hirouchi M, Abe M, Soma K, Nakagami Y, Yamazaki M..  (2022)  Discovery of DS-3801b, a non-macrolide GPR38 agonist with N-methylanilide structure.,  59  [PMID:35051575] [10.1016/j.bmcl.2022.128554]

Source

Source(1):

• Scientific Literature