(2,6-Dimethylpyridin-4-yl)(4-(7-(trans-4-hydroxycydohexyl)-2-(((S)-pentan-2-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)piperidin-1-yl)methanone

ID: ALA4877347

Cas Number: 2226789-82-6

PubChem CID: 146403042

Product Number: U646558, Order Now?

Max Phase: Preclinical

Molecular Formula: C30H42N6O2

Molecular Weight: 518.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1

Standard InChI:  InChI=1S/C30H42N6O2/c1-5-6-19(2)33-30-31-17-26-27(18-36(28(26)34-30)24-7-9-25(37)10-8-24)22-11-13-35(14-12-22)29(38)23-15-20(3)32-21(4)16-23/h15-19,22,24-25,37H,5-14H2,1-4H3,(H,31,33,34)/t19-,24-,25-/m0/s1

Standard InChI Key:  MSWOWUREQODTRO-LQGLAIQGSA-N

Molfile:  

 
     RDKit          2D

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 33 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4877347

   UNC5293

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: 518.71

Molecular Weight (Monoisotopic): 518.3369

AlogP: 5.54

#Rotatable Bonds: 7

Polar Surface Area: 96.17

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.96

CX LogP: 3.66

CX LogD: 3.64

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.43

Np Likeness Score: -0.79

References

1. Zheng H, Zhao J, Li B, Zhang W, Stashko MA, Minson KA, Huey MG, Zhou Y, Earp HS, Kireev D, Graham DK, DeRyckere D, Frye SV, Wang X..  (2021)  UNC5293, a potent, orally available and highly MERTK-selective inhibitor.,  220  [PMID:34038857] [10.1016/j.ejmech.2021.113534]

Source

Source(1):

• Scientific Literature