(R)-1-phenylethyl 8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate

ID: ALA3629713

PubChem CID: 122194526

Max Phase: Preclinical

Molecular Formula: C26H30N4O3

Molecular Weight: 446.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)N2CCC3(CCN(C(=O)O[C@H](C)c4ccccc4)C3)CC2)cc2cn[nH]c12

Standard InChI:  InChI=1S/C26H30N4O3/c1-18-14-21(15-22-16-27-28-23(18)22)24(31)29-11-8-26(9-12-29)10-13-30(17-26)25(32)33-19(2)20-6-4-3-5-7-20/h3-7,14-16,19H,8-13,17H2,1-2H3,(H,27,28)/t19-/m1/s1

Standard InChI Key:  JFJFSDOXASOCAD-LJQANCHMSA-N

Molfile:  

     RDKit          2D

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    2.6058   -6.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 26 28  1  1
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 33 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3629713

   ---

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: 446.55

Molecular Weight (Monoisotopic): 446.2318

AlogP: 4.70

#Rotatable Bonds: 3

Polar Surface Area: 78.53

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.73

CX Basic pKa: 1.81

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.63

Np Likeness Score: -1.13

References

1. Kung DW, Griffith DA, Esler WP, Vajdos FF, Mathiowetz AM, Doran SD, Amor PA, Bagley SW, Banks T, Cabral S, Ford K, Garcia-Irizarry CN, Landis MS, Loomis K, McPherson K, Niosi M, Rockwell KL, Rose C, Smith AC, Southers JA, Tapley S, Tu M, Valentine JJ..  (2015)  Discovery of spirocyclic-diamine inhibitors of mammalian acetyl CoA-carboxylase.,  25  (22): [PMID:26411795] [10.1016/j.bmcl.2015.09.035]

Source

Source(1):

• Scientific Literature