ID: ALA3360201

Max Phase: Preclinical

Molecular Formula: C56H81N17O17S

Molecular Weight: 1296.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)Nc1ccc([N+](=O)[O-])c2nonc12)[C@@H](C)O)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C56H81N17O17S/c1-28(2)20-36(50(81)64-34(48(58)79)17-19-91-6)63-42(76)25-60-55(86)44(29(3)4)69-53(84)37(21-31-12-8-7-9-13-31)66-54(85)40(26-74)68-52(83)39(23-43(77)78)67-56(87)45(30(5)75)70-49(80)35(14-10-11-18-57)65-51(82)38(22-32-24-59-27-61-32)62-33-15-16-41(73(88)89)47-46(33)71-90-72-47/h7-9,12-13,15-16,24,27-30,34-40,44-45,62,74-75H,10-11,14,17-23,25-26,57H2,1-6H3,(H2,58,79)(H,59,61)(H,60,86)(H,63,76)(H,64,81)(H,65,82)(H,66,85)(H,67,87)(H,68,83)(H,69,84)(H,70,80)(H,77,78)/t30-,34+,35+,36+,37+,38+,39+,40+,44+,45+/m1/s1

Standard InChI Key:  SBZWJZNASZUXJB-DWPIJPHWSA-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: 1296.43

Molecular Weight (Monoisotopic): 1295.5717

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. Ma Z, Du L, Li M..  (2014)  Toward fluorescent probes for G-protein-coupled receptors (GPCRs).,  57  (20): [PMID:24983484] [10.1021/jm401823z]

Source

Source(1):

• Scientific Literature