3-(3,5-bis(trifluoromethyl)phenylamino)-4-((S)-(6-methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methylamino)cyclobut-3-ene-1,2-dione

ID: ALA5204885

Cas Number: 1256245-84-7

PubChem CID: 50918013

Product Number: B281708, Order Now?

Max Phase: Preclinical

Molecular Formula: C32H28F6N4O3

Molecular Weight: 630.59

Names and Identifiers

Canonical SMILES:  C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12

Standard InChI:  InChI=1S/C32H28F6N4O3/c1-3-16-15-42-9-7-17(16)10-25(42)26(22-6-8-39-24-5-4-21(45-2)14-23(22)24)41-28-27(29(43)30(28)44)40-20-12-18(31(33,34)35)11-19(13-20)32(36,37)38/h3-6,8,11-14,16-17,25-26,40-41H,1,7,9-10,15H2,2H3/t16-,17-,25-,26-/m0/s1

Standard InChI Key:  RWVDHFLTDHDJKH-FRSFCCSCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5204885

   3-[[3,5-Bis(trifluoromethyl)phenyl]amino]-4-[[(8α,9S)-6''-methoxycinchonan-9-yl]amino]-3-cyclobutene-1,2-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 630.59

Molecular Weight (Monoisotopic): 630.2066

AlogP: 6.67

#Rotatable Bonds: 8

Polar Surface Area: 83.56

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.36

CX Basic pKa: 7.39

CX LogP: 5.78

CX LogD: 5.48

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.13

Np Likeness Score: -0.17

References

1. Pósa SP, Dargó G, Nagy S, Kisszékelyi P, Garádi Z, Hámori L, Szakács G, Kupai J, Tóth S..  (2022)  Cytotoxicity of cinchona alkaloid organocatalysts against MES-SA and MES-SA/Dx5 multidrug-resistant uterine sarcoma cell lines.,  67  [PMID:35640378] [10.1016/j.bmc.2022.116855]

Source

Source(1):

• Scientific Literature