SID99358978

ID: ALA1868487

Chembl Id: CHEMBL1868487

PubChem CID: 44504514

Max Phase: Preclinical

Molecular Formula: C34H44FN3O8S2

Molecular Weight: 705.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1

Standard InChI:  InChI=1S/C34H44FN3O8S2/c1-24-21-38(25(2)23-39)34(40)31-20-28(36-47(41,42)29-16-13-27(35)14-17-29)15-18-32(31)46-26(3)10-8-9-19-45-33(24)22-37(4)48(43,44)30-11-6-5-7-12-30/h5-7,11-18,20,24-26,33,36,39H,8-10,19,21-23H2,1-4H3/t24-,25+,26+,33-/m0/s1

Standard InChI Key:  CTCUQDBEAMVDEF-DSTDORTESA-N

Alternative Forms

1. Parent:

   

   ALA1868487

   N-[(3R,9R,10S)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide

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

Calculated Properties

Molecular Weight: 705.87

Molecular Weight (Monoisotopic): 705.2554

AlogP: 4.74

#Rotatable Bonds: 9

Polar Surface Area: 142.55

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.06

CX Basic pKa: ┄

CX LogP: 4.14

CX LogD: 4.07

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.33

Np Likeness Score: -0.93

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays