N-(2-(2-(2-(2-(4-(4-((4-((2-Acrylamidophenyl)amino)-5-chloropyrimidin-2-yl)amino)phenyl)piperazin-1-yl)ethoxy)ethoxy)ethoxy)ethyl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide

ID: ALA4129274

Chembl Id: CHEMBL4129274

PubChem CID: 145963683

Max Phase: Preclinical

Molecular Formula: C41H55ClN10O6S

Molecular Weight: 851.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)CC3)cc2)ncc1Cl

Standard InChI:  InChI=1S/C41H55ClN10O6S/c1-2-36(53)46-32-7-3-4-8-33(32)47-39-31(42)27-44-40(50-39)45-29-11-13-30(14-12-29)52-18-16-51(17-19-52)20-22-57-24-26-58-25-23-56-21-15-43-37(54)10-6-5-9-35-38-34(28-59-35)48-41(55)49-38/h2-4,7-8,11-14,27,34-35,38H,1,5-6,9-10,15-26,28H2,(H,43,54)(H,46,53)(H2,48,49,55)(H2,44,45,47,50)/t34-,35-,38-/m0/s1

Standard InChI Key:  YCWXKQLWMVZSTB-XFKJAIHHSA-N

Alternative Forms

1. Parent:

   

   ALA4129274

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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: 851.48

Molecular Weight (Monoisotopic): 850.3715

AlogP: 4.76

#Rotatable Bonds: 24

Polar Surface Area: 183.34

Molecular Species: NEUTRAL

HBA: 13

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.19

CX Basic pKa: 7.65

CX LogP: 4.18

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 59

QED Weighted: 0.04

Np Likeness Score: -1.23

References

1. Tan L, Gurbani D, Weisberg EL, Jones DS, Rao S, Singer WD, Bernard FM, Mowafy S, Jenney A, Du G, Nonami A, Griffin JD, Lauffenburger DA, Westover KD, Sorger PK, Gray NS..  (2017)  Studies of TAK1-centered polypharmacology with novel covalent TAK1 inhibitors.,  25  (4): [PMID:28038940] [10.1016/j.bmc.2016.11.034]

Source

Source(1):

• Scientific Literature