(1R,2S,3R,4S,5S)-1-(5-(4-Fluorophenyl)-4-(phenylamino)-7Hpyrrolo[2,3-d]pyrimidin-7-yl)-4-methylbicyclo[3.1.0]hexane-2,3-dio

ID: ALA4560021

PubChem CID: 155510479

Max Phase: Preclinical

Molecular Formula: C25H23FN4O2

Molecular Weight: 430.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(n3cc(-c4ccc(F)cc4)c4c(Nc5ccccc5)ncnc43)C[C@@H]12

Standard InChI:  InChI=1S/C25H23FN4O2/c1-14-19-11-25(19,22(32)21(14)31)30-12-18(15-7-9-16(26)10-8-15)20-23(27-13-28-24(20)30)29-17-5-3-2-4-6-17/h2-10,12-14,19,21-22,31-32H,11H2,1H3,(H,27,28,29)/t14-,19-,21+,22+,25+/m0/s1

Standard InChI Key:  LQHXSAARKQNOMY-NDQDJNLBSA-N

Molfile:  

 
     RDKit          2D

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   16.9647   -5.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7337   -5.2595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4660   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0433   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1087   -2.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7463   -2.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8453   -0.7742    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  8 27  1  0
 30 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4560021

   ---

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: 430.48

Molecular Weight (Monoisotopic): 430.1805

AlogP: 4.07

#Rotatable Bonds: 4

Polar Surface Area: 83.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.23

CX Basic pKa: 4.90

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -0.16

References

1. Toti KS, Osborne D, Ciancetta A, Boison D, Jacobson KA..  (2016)  South (S)- and North (N)-Methanocarba-7-Deazaadenosine Analogues as Inhibitors of Human Adenosine Kinase.,  59  (14): [PMID:27410258] [10.1021/acs.jmedchem.6b00689]

Source

Source(1):

• Scientific Literature