ID: ALA2413100

Max Phase: Preclinical

Molecular Formula: C49H45N9O11S

Molecular Weight: 968.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C=CC2C(=C1)Oc1cc(O)ccc1C2c1ccc(NC(=S)NCCNC(=O)Cc2ccc(NC(=O)Cc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)cc1C(=O)O

Standard InChI:  InChI=1S/C49H45N9O11S/c59-22-38-43(64)44(65)47(69-38)58-24-54-42-45(52-23-53-46(42)58)56-28-7-3-26(4-8-28)18-40(63)55-27-5-1-25(2-6-27)17-39(62)50-15-16-51-49(70)57-29-9-12-32(35(19-29)48(66)67)41-33-13-10-30(60)20-36(33)68-37-21-31(61)11-14-34(37)41/h1-14,19-21,23-24,33,38,41,43-44,47,59,61,64-65H,15-18,22H2,(H,50,62)(H,55,63)(H,66,67)(H2,51,57,70)(H,52,53,56)/t33?,38-,41?,43-,44-,47-/m1/s1

Standard InChI Key:  CPTDFIFLVWEGLY-PFVSQMSBSA-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: 968.02

Molecular Weight (Monoisotopic): 967.2959

AlogP: 3.58

#Rotatable Bonds: 15

Polar Surface Area: 291.64

Molecular Species: ACID

HBA: 16

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.49

CX Basic pKa: 3.34

CX LogP: 2.69

CX LogD: -2.11

Aromatic Rings: 6

Heavy Atoms: 70

QED Weighted: 0.05

Np Likeness Score: 0.01

References

1. Kozma E, Jayasekara PS, Squarcialupi L, Paoletta S, Moro S, Federico S, Spalluto G, Jacobson KA..  (2013)  Fluorescent ligands for adenosine receptors.,  23  (1): [PMID:23200243] [10.1016/j.bmcl.2012.10.112]

Source

Source(1):

• Scientific Literature