ID: ALA2413238

Max Phase: Preclinical

Molecular Formula: C42H43N7O9S

Molecular Weight: 821.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN1C(=O)C2NC(c3ccc(OCC(=O)NCCNC(=S)Nc4ccc(C5c6ccc(O)cc6OC6=CC(=O)C=CC65)c(C(=O)O)c4)cc3)=NC2N(CCC)C1=O

Standard InChI:  InChI=1S/C42H43N7O9S/c1-3-17-48-38-36(39(53)49(18-4-2)42(48)56)46-37(47-38)23-5-10-27(11-6-23)57-22-34(52)43-15-16-44-41(59)45-24-7-12-28(31(19-24)40(54)55)35-29-13-8-25(50)20-32(29)58-33-21-26(51)9-14-30(33)35/h5-14,19-21,29,35-36,38,51H,3-4,15-18,22H2,1-2H3,(H,43,52)(H,46,47)(H,54,55)(H2,44,45,59)

Standard InChI Key:  FTVIMBKQMLFHHU-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

Properties

Molecular Weight: 821.91

Molecular Weight (Monoisotopic): 821.2843

AlogP: 3.86

#Rotatable Bonds: 14

Polar Surface Area: 211.23

Molecular Species: ACID

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.55

CX Basic pKa: 4.70

CX LogP: 2.90

CX LogD: -1.30

Aromatic Rings: 3

Heavy Atoms: 59

QED Weighted: 0.10

Np Likeness Score: -0.44

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