ID: ALA3138536

Max Phase: Preclinical

Molecular Formula: C53H70Cl2N2O16

Molecular Weight: 1062.05

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1CC[C@@]2(OC1)OC1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](CO)C(O[C@@H]7O[C@@H](COC(=O)Nc8ccccc8Cl)[C@@H](OC(=O)Nc8ccccc8Cl)[C@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4C(=O)C[C@]3(C)C1[C@@H]2C

Standard InChI:  InChI=1S/C53H70Cl2N2O16/c1-25-15-18-53(67-23-25)26(2)39-36(73-53)20-30-29-14-13-27-19-28(16-17-51(27,3)40(29)35(59)21-52(30,39)4)68-47-43(62)41(60)45(37(22-58)69-47)71-48-44(63)42(61)46(72-50(65)57-34-12-8-6-10-32(34)55)38(70-48)24-66-49(64)56-33-11-7-5-9-31(33)54/h5-12,25-30,36-48,58,60-63H,13-24H2,1-4H3,(H,56,64)(H,57,65)/t25?,26-,27-,28-,29-,30-,36?,37-,38-,39?,40+,41-,42+,43-,44-,45?,46+,47+,48-,51-,52-,53+/m0/s1

Standard InChI Key:  ZSULYPMDXXKXKR-OIEAOLDTSA-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: 1062.05

Molecular Weight (Monoisotopic): 1060.4102

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. DeNinno MP, McCarthy PA, Duplantier KC, Eller C, Etienne JB, Zawistoski MP, Bangerter FW, Chandler CE, Morehouse LA, Sugarman ED, Wilkins RW, Woody HA, Zaccaro LM..  (1997)  Steroidal glycoside cholesterol absorption inhibitors.,  40  (16): [PMID:9258361] [10.1021/jm9702600]

Source

Source(1):

• Scientific Literature