(S)-7'-((5-((R)-1-amino-1-cyclopropylethyl)-8-cyclopropoxy-2,7-naphthyridin-3-yl)amino)-2'-methyl-2',3'-dihydro-4'H-spiro[cyclopropane-1,1'-naphthalen]-4'-one

ID: ALA5205694

Chembl Id: CHEMBL5205694

PubChem CID: 168296935

Max Phase: Preclinical

Molecular Formula: C29H32N4O2

Molecular Weight: 468.60

Names and Identifiers

Canonical SMILES:  C[C@H]1CC(=O)c2ccc(Nc3cc4c([C@](C)(N)C5CC5)cnc(OC5CC5)c4cn3)cc2C12CC2

Standard InChI:  InChI=1S/C29H32N4O2/c1-16-11-25(34)20-8-5-18(12-23(20)29(16)9-10-29)33-26-13-21-22(14-31-26)27(35-19-6-7-19)32-15-24(21)28(2,30)17-3-4-17/h5,8,12-17,19H,3-4,6-7,9-11,30H2,1-2H3,(H,31,33)/t16-,28+/m0/s1

Standard InChI Key:  GWYYJSPXAHPDSQ-DEXQXJORSA-N

Alternative Forms

1. Parent:

   

   ALA5205694

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 468.60

Molecular Weight (Monoisotopic): 468.2525

AlogP: 5.75

#Rotatable Bonds: 6

Polar Surface Area: 90.13

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.72

CX LogP: 4.43

CX LogD: 2.19

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.48

Np Likeness Score: 0.23

References

1. Zhu Q, Chen N, Tian X, Zhou Y, You Q, Xu X..  (2022)  Hematopoietic Progenitor Kinase 1 in Tumor Immunology: A Medicinal Chemistry Perspective.,  65  (12.0): [PMID:35696642] [10.1021/acs.jmedchem.2c00172]

Source

Source(1):

• Scientific Literature