ID: ALA5289040

Max Phase: Preclinical

Molecular Formula: C39H35BF2N8O7

Molecular Weight: 776.57

Representations

Canonical SMILES:  CC1=CC(C)=[N+]2C1=C(c1ccc(OCCn3cc(CCCOc4cc(C(=O)O)nc5c(C)c6nc(C(=O)O)cc(O)c6cc45)nn3)cc1)c1nc(C)cn1[B-]2(F)F

Standard InChI:  InChI=1S/C39H35BF2N8O7/c1-20-14-22(3)50-36(20)33(37-43-21(2)18-49(37)40(50,41)42)24-7-9-26(10-8-24)56-13-11-48-19-25(46-47-48)6-5-12-57-32-17-30(39(54)55)45-35-23(4)34-27(15-28(32)35)31(51)16-29(44-34)38(52)53/h7-10,14-19H,5-6,11-13H2,1-4H3,(H,44,51)(H,52,53)(H,54,55)

Standard InChI Key:  KHEPRHNLTBJKJD-UHFFFAOYSA-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: 776.57

Molecular Weight (Monoisotopic): 776.2690

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Wei L, Xiang K, Kang H, Yu Y, Fan H, Zhou H, Hou T, Ge Y, Wang J, Guo Z, Chen Y, Zhao Y, Liang X..  (2023)  Development and Characterization of Fluorescent Probes for the G Protein-Coupled Receptor 35.,  14  (4): [PMID:37077394] [10.1021/acsmedchemlett.2c00461]

Source

Source(1):

• Scientific Literature