1-[4-(4-Chlorophenoxy)phenyl]-3-[(1S)-1-(1,6-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)-4-piperidyl]ethyl]imidazolidine-2,4-dione

ID: ALA4556659

PubChem CID: 155557101

Max Phase: Preclinical

Molecular Formula: C35H38ClN5O4

Molecular Weight: 628.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc([C@H](CC3CCN(C(=O)C(C)C)CC3)N3C(=O)CN(c4ccc(Oc5ccc(Cl)cc5)cc4)C3=O)n(C)c2c1

Standard InChI:  InChI=1S/C35H38ClN5O4/c1-22(2)34(43)39-17-15-24(16-18-39)20-31(33-37-29-14-5-23(3)19-30(29)38(33)4)41-32(42)21-40(35(41)44)26-8-12-28(13-9-26)45-27-10-6-25(36)7-11-27/h5-14,19,22,24,31H,15-18,20-21H2,1-4H3/t31-/m0/s1

Standard InChI Key:  IJWQFQTVUNUINJ-HKBQPEDESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4556659

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 628.17

Molecular Weight (Monoisotopic): 627.2612

AlogP: 7.12

#Rotatable Bonds: 8

Polar Surface Area: 87.98

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.33

CX Basic pKa: 4.79

CX LogP: 6.12

CX LogD: 6.12

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.19

Np Likeness Score: -1.19

References

1. Teno N, Yamashita Y, Masuda A, Iguchi Y, Oda K, Fujimori K, Hiramoto T, Nishimaki-Mogami T, Une M, Gohda K..  (2019)  Identification of potent farnesoid X receptor (FXR) antagonist showing favorable PK profile and distribution toward target tissues: Comprehensive understanding of structure-activity relationship of FXR antagonists.,  27  (11): [PMID:31029550] [10.1016/j.bmc.2019.04.029]

Source

Source(1):

• Scientific Literature