4-{8-[(2,6-diethoxy-4'-fluorobiphenyl-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]dec-2-yl}benzoic acid trifluoromethyl acetate

ID: ALA4282052

Chembl Id: CHEMBL4282052

PubChem CID: 138377584

Max Phase: Preclinical

Molecular Formula: C34H36F4N2O7

Molecular Weight: 546.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(CN2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O)cc2)C3)cc(OCC)c1-c1ccc(F)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C32H35FN2O5.C2HF3O2/c1-3-39-27-17-22(18-28(40-4-2)30(27)23-5-9-25(33)10-6-23)20-34-15-13-32(14-16-34)19-29(36)35(21-32)26-11-7-24(8-12-26)31(37)38;3-2(4,5)1(6)7/h5-12,17-18H,3-4,13-16,19-21H2,1-2H3,(H,37,38);(H,6,7)

Standard InChI Key:  VFUWYNPQDXMVOJ-UHFFFAOYSA-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

Calculated Properties

Molecular Weight: 546.64

Molecular Weight (Monoisotopic): 546.2530

AlogP: 6.01

#Rotatable Bonds: 9

Polar Surface Area: 79.31

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.12

CX Basic pKa: 8.41

CX LogP: 2.13

CX LogD: 2.11

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.35

Np Likeness Score: -0.61

References

1. Liu W, Shao PP, Liang GB, Bawiec J, He J, Aster SD, Wu M, Chicchi G, Wang J, Tsao KL, Shang J, Salituro G, Zhou YP, Li C, Akiyama TE, Metzger DE, Murphy BA, Howard AD, Weber AE, Duffy JL..  (2018)  Discovery and Pharmacology of a Novel Somatostatin Subtype 5 (SSTR5) Antagonist: Synergy with DPP-4 Inhibition.,  9  (11): [PMID:30429949] [10.1021/acsmedchemlett.8b00305]

Source

Source(1):

• Scientific Literature