ID: ALA4876948

Max Phase: Preclinical

Molecular Formula: C54H71Cl2N5O8S

Molecular Weight: 1021.16

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(O)(CCCCCCOCCOCc1cn(CCOCCS(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)c(Cl)c2)nn1)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C54H71Cl2N5O8S/c1-52-22-19-40(62)32-37(52)11-14-42-45-16-18-50(53(45,2)23-20-46(42)52)54(3,64)21-7-4-5-9-26-67-28-29-69-36-39-35-61(60-59-39)25-27-68-30-31-70(65,66)41-13-15-43(48(56)34-41)51(63)58-38-12-17-47(55)44(33-38)49-10-6-8-24-57-49/h6,8,10-13,15,17,24,33-35,40,42,45-46,50,62,64H,4-5,7,9,14,16,18-23,25-32,36H2,1-3H3,(H,58,63)/t40-,42-,45-,46-,50?,52-,53-,54?/m0/s1

Standard InChI Key:  HFGQYGCZRZCIHW-KWTLRHHPSA-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: 1021.16

Molecular Weight (Monoisotopic): 1019.4400

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. Zhao F, Wu Y, Zhou F, Xue D, Zhao S, Lu W, Liu X, Hu T, Qiu Y, Li R, Gu T, Xu Y, Xu F, Zhong G, Jiang Z, Zhao S, Tao H..  (2021)  Elucidation of Distinct Modular Assemblies of Smoothened Receptor by Bitopic Ligand Measurement.,  64  (18.0): [PMID:34492176] [10.1021/acs.jmedchem.1c01220]

Source

Source(1):

• Scientific Literature