(4-(Dimethylamino)phenyl)(4-(7-(trans-4-hydroxycyclohexyl)-2-(((S)-pentan-2-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)piperidin-1-yl)methanone

ID: ALA4861342

PubChem CID: 146402990

Max Phase: Preclinical

Molecular Formula: C31H44N6O2

Molecular Weight: 532.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccc(N(C)C)cc4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1

Standard InChI:  InChI=1S/C31H44N6O2/c1-5-6-21(2)33-31-32-19-27-28(20-37(29(27)34-31)25-11-13-26(38)14-12-25)22-15-17-36(18-16-22)30(39)23-7-9-24(10-8-23)35(3)4/h7-10,19-22,25-26,38H,5-6,11-18H2,1-4H3,(H,32,33,34)/t21-,25-,26-/m0/s1

Standard InChI Key:  WTBRDNQZOOILBP-MZBJOSPHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4861342

   ---

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: 532.73

Molecular Weight (Monoisotopic): 532.3526

AlogP: 5.59

#Rotatable Bonds: 8

Polar Surface Area: 86.52

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: 5.93

CX LogP: 4.72

CX LogD: 4.71

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.39

Np Likeness Score: -0.91

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