trans-4-(2-(Butylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol

ID: ALA4878118

PubChem CID: 146403040

Max Phase: Preclinical

Molecular Formula: C27H44N6O

Molecular Weight: 468.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC[C@H](C)Nc1ncc2c(C3CCN(C4CCNCC4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1

Standard InChI:  InChI=1S/C27H44N6O/c1-3-4-19(2)30-27-29-17-24-25(18-33(26(24)31-27)22-5-7-23(34)8-6-22)20-11-15-32(16-12-20)21-9-13-28-14-10-21/h17-23,28,34H,3-16H2,1-2H3,(H,29,30,31)/t19-,22-,23-/m0/s1

Standard InChI Key:  HQVPUZZSOUVIPN-VJBMBRPKSA-N

Molfile:  

 
     RDKit          2D

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  1  2  2  0
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 26 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878118

   ---

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: 468.69

Molecular Weight (Monoisotopic): 468.3577

AlogP: 4.44

#Rotatable Bonds: 7

Polar Surface Area: 78.24

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.19

CX LogP: 3.18

CX LogD: 0.01

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -0.47

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