(R)-8-acetyl-3-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-2-(4-(1-methyl-1H-indazol-5-yl)phenyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

ID: ALA4129812

PubChem CID: 117999184

Max Phase: Preclinical

Molecular Formula: C32H36N6O3

Molecular Weight: 552.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCC2(CC1)N=C(c1ccc(-c3ccc4c(cnn4C)c3)cc1)N(C[C@@H]1CCN(C(=O)C3CC3)C1)C2=O

Standard InChI:  InChI=1S/C32H36N6O3/c1-21(39)36-15-12-32(13-16-36)31(41)38(20-22-11-14-37(19-22)30(40)25-7-8-25)29(34-32)24-5-3-23(4-6-24)26-9-10-28-27(17-26)18-33-35(28)2/h3-6,9-10,17-18,22,25H,7-8,11-16,19-20H2,1-2H3/t22-/m1/s1

Standard InChI Key:  PSMOEZPUOOVUGL-JOCHJYFZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4129812

   8-acetyl-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1-methylindazol-5-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

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: 552.68

Molecular Weight (Monoisotopic): 552.2849

AlogP: 3.47

#Rotatable Bonds: 5

Polar Surface Area: 91.11

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.47

CX LogP: 1.64

CX LogD: 1.64

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.48

Np Likeness Score: -1.09

References

1. Lu T, Schubert C, Cummings MD, Bignan G, Connolly PJ, Smans K, Ludovici D, Parker MH, Meyer C, Rocaboy C, Alexander R, Grasberger B, De Breucker S, Esser N, Fraiponts E, Gilissen R, Janssens B, Peeters D, Van Nuffel L, Vermeulen P, Bischoff J, Meerpoel L..  (2018)  Design and synthesis of a series of bioavailable fatty acid synthase (FASN) KR domain inhibitors for cancer therapy.,  28  (12): [PMID:29779975] [10.1016/j.bmcl.2018.05.014]

Source

Source(1):

• Scientific Literature