N-(2-(2-(2-((2-(4-(2-(Benzylamino)-1-(N-cyclopropyl-3-(4-hydroxyphenyl)propanamido)-2-oxoethyl)phenoxy)ethyl)amino)-ethoxy)ethoxy)ethyl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno-[3,4-d]imidazol-4-yl)pentanamide

ID: ALA4100500

Chembl Id: CHEMBL4100500

PubChem CID: 137661905

Max Phase: Preclinical

Molecular Formula: C45H60N6O8S

Molecular Weight: 845.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCNCCOc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)CCc2ccc(O)cc2)C2CC2)cc1

Standard InChI:  InChI=1S/C45H60N6O8S/c52-36-17-10-32(11-18-36)12-21-41(54)51(35-15-16-35)43(44(55)48-30-33-6-2-1-3-7-33)34-13-19-37(20-14-34)59-27-23-46-22-25-57-28-29-58-26-24-47-40(53)9-5-4-8-39-42-38(31-60-39)49-45(56)50-42/h1-3,6-7,10-11,13-14,17-20,35,38-39,42-43,46,52H,4-5,8-9,12,15-16,21-31H2,(H,47,53)(H,48,55)(H2,49,50,56)/t38-,39-,42-,43?/m0/s1

Standard InChI Key:  JOKWERZCECCPSZ-QFDDLBABSA-N

Alternative Forms

1. Parent:

   

   ALA4100500

   ---

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: 845.08

Molecular Weight (Monoisotopic): 844.4193

AlogP: 4.22

#Rotatable Bonds: 27

Polar Surface Area: 179.59

Molecular Species: BASE

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.51

CX Basic pKa: 8.81

CX LogP: 2.99

CX LogD: 1.85

Aromatic Rings: 3

Heavy Atoms: 60

QED Weighted: 0.05

Np Likeness Score: -0.84

References

1. Bach M, Lehmann A, Brünnert D, Vanselow JT, Hartung A, Bargou RC, Holzgrabe U, Schlosser A, Chatterjee M..  (2017)  Ugi Reaction-Derived α-Acyl Aminocarboxamides Bind to Phosphatidylinositol 3-Kinase-Related Kinases, Inhibit HSF1-Dependent Heat Shock Response, and Induce Apoptosis in Multiple Myeloma Cells.,  60  (10): [PMID:28453931] [10.1021/acs.jmedchem.6b01613]

Source

Source(1):

• Scientific Literature