SID56436692

ID: ALA1434450

Chembl Id: CHEMBL1434450

PubChem CID: 24983197

Max Phase: Preclinical

Molecular Formula: C35H63N7O7

Molecular Weight: 693.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)NCCCCCc1cn([C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1

Standard InChI:  InChI=1S/C35H63N7O7/c1-34(2,3)48-32(46)37-21-17-13-14-18-28-26-42(39-38-28)29(27-43)31(45)36-20-16-12-10-8-7-9-11-15-19-30(44)40-22-24-41(25-23-40)33(47)49-35(4,5)6/h26,29,43H,7-25,27H2,1-6H3,(H,36,45)(H,37,46)/t29-/m0/s1

Standard InChI Key:  ZEWFDRRNFOUMJZ-LJAQVGFWSA-N

Alternative Forms

1. Parent:

   

   ALA1434450

   Boc-KS

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: 693.93

Molecular Weight (Monoisotopic): 693.4789

AlogP: 4.76

#Rotatable Bonds: 20

Polar Surface Area: 168.22

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.52

CX LogP: 4.05

CX LogD: 4.05

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.16

Np Likeness Score: -0.75

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays