ID: ALA4795486

Max Phase: Preclinical

Molecular Formula: C46H47N7O16P2

Molecular Weight: 1015.86

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NCCCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)c1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1

Standard InChI:  InChI=1S/C46H47N7O16P2/c54-28-10-13-31-34(18-28)67-35-19-29(55)11-14-32(35)46(31)33-17-27(9-12-30(33)45(60)69-46)43(59)48-16-4-2-1-3-15-47-42(58)26-7-5-25(6-8-26)20-49-40-37-41(51-22-50-40)53(23-52-37)44-39(57)38(56)36(68-44)21-66-71(64,65)24-70(61,62)63/h5-14,17-19,22-23,36,38-39,44,54-57H,1-4,15-16,20-21,24H2,(H,47,58)(H,48,59)(H,64,65)(H,49,50,51)(H2,61,62,63)/t36-,38-,39-,44-/m1/s1

Standard InChI Key:  HSTHOARJPZGBSI-PNQPYDHWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1015.86

Molecular Weight (Monoisotopic): 1015.2555

AlogP:

#Rotatable Bonds:

Polar Surface Area:

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. Schmies CC,Rolshoven G,Idris RM,Losenkova K,Renn C,Schäkel L,Al-Hroub H,Wang Y,Garofano F,Schmidt-Wolf IGH,Zimmermann H,Yegutkin GG,Müller CE.  (2020)  Fluorescent Probes for Ecto-5'-nucleotidase (CD73).,  11  (11): [PMID:33214837] [10.1021/acsmedchemlett.0c00391]

Source

Source(1):

• Scientific Literature