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

ID: ALA4074753

Chembl Id: CHEMBL4074753

PubChem CID: 137649441

Max Phase: Preclinical

Molecular Formula: C47H63BrN6O7S

Molecular Weight: 936.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCNCCCCOc1ccc(CCC(=O)N(C2CC2)C(C(=O)NCc2ccccc2)c2ccc(Br)cc2)cc1

Standard InChI:  InChI=1S/C47H63BrN6O7S/c48-37-17-15-36(16-18-37)45(46(57)51-32-35-8-2-1-3-9-35)54(38-19-20-38)43(56)23-14-34-12-21-39(22-13-34)61-27-7-6-24-49-25-28-59-30-31-60-29-26-50-42(55)11-5-4-10-41-44-40(33-62-41)52-47(58)53-44/h1-3,8-9,12-13,15-18,21-22,38,40-41,44-45,49H,4-7,10-11,14,19-20,23-33H2,(H,50,55)(H,51,57)(H2,52,53,58)/t40-,41-,44-,45?/m0/s1

Standard InChI Key:  GWJYYCVKEDVTLR-OELKWWGTSA-N

Alternative Forms

1. Parent:

   

   ALA4074753

   ---

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: 936.03

Molecular Weight (Monoisotopic): 934.3662

AlogP: 6.05

#Rotatable Bonds: 29

Polar Surface Area: 159.36

Molecular Species: BASE

HBA: 9

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.35

CX Basic pKa: 9.91

CX LogP: 5.01

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 62

QED Weighted: 0.04

Np Likeness Score: -0.97

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