Methyl (S)-4-methyl-3-((2-((3-(trifluoromethoxy)phenyl)carbamoyl)pyrrolidine-1-carboxamido)methyl)benzoate

ID: ALA5221126

PubChem CID: 168299895

Max Phase: Preclinical

Molecular Formula: C23H24F3N3O5

Molecular Weight: 479.46

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(C)c(CNC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c1

Standard InChI:  InChI=1S/C23H24F3N3O5/c1-14-8-9-15(21(31)33-2)11-16(14)13-27-22(32)29-10-4-7-19(29)20(30)28-17-5-3-6-18(12-17)34-23(24,25)26/h3,5-6,8-9,11-12,19H,4,7,10,13H2,1-2H3,(H,27,32)(H,28,30)/t19-/m0/s1

Standard InChI Key:  SADJFWICUUZDLY-IBGZPJMESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5221126

   ---

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: 479.46

Molecular Weight (Monoisotopic): 479.1668

AlogP: 3.99

#Rotatable Bonds: 6

Polar Surface Area: 96.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.93

CX Basic pKa: ┄

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.61

Np Likeness Score: -1.61

References

1. Zhang W, Wu M, Vadlakonda S, Juarez L, Cheng X, Muppa S, Chintareddy V, Vogeti L, Kellogg-Yelder D, Williams J, Polach K, Chen X, Raman K, Babu YS, Kotian P..  (2022)  Scaffold hopping via ring opening enables identification of acyclic compounds as new complement Factor D inhibitors.,  74  [PMID:36272185] [10.1016/j.bmc.2022.117034]

Source

Source(1):

• Scientific Literature