6-(cis-2,6-Dimethylmorpholino)-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indoline-3,4'-piperidin]-2-one

ID: ALA4449082

Chembl Id: CHEMBL4449082

PubChem CID: 138594194

Max Phase: Preclinical

Molecular Formula: C27H35FN6O3

Molecular Weight: 510.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)C[C@H](C)O1

Standard InChI:  InChI=1S/C27H35FN6O3/c1-16-14-34(15-17(2)37-16)18-12-20(28)22-21(13-18)32(4)25(36)27(22)7-10-33(11-8-27)26-29-23-19(24(35)30-26)6-5-9-31(23)3/h12-13,16-17H,5-11,14-15H2,1-4H3,(H,29,30,35)/t16-,17+

Standard InChI Key:  KZUPFZKALLNBBV-CALCHBBNSA-N

Alternative Forms

1. Parent:

   

   ALA4449082

   ---

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: 510.61

Molecular Weight (Monoisotopic): 510.2755

AlogP: 2.42

#Rotatable Bonds: 2

Polar Surface Area: 85.01

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.06

CX Basic pKa: 0.77

CX LogP: 2.39

CX LogD: 2.31

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.66

Np Likeness Score: -0.88

References

1. Shirai F, Mizutani A, Yashiroda Y, Tsumura T, Kano Y, Muramatsu Y, Chikada T, Yuki H, Niwa H, Sato S, Washizuka K, Koda Y, Mazaki Y, Jang MK, Yoshida H, Nagamori A, Okue M, Watanabe T, Kitamura K, Shitara E, Honma T, Umehara T, Shirouzu M, Fukami T, Seimiya H, Yoshida M, Koyama H..  (2020)  Design and Discovery of an Orally Efficacious Spiroindolinone-Based Tankyrase Inhibitor for the Treatment of Colon Cancer.,  63  (8): [PMID:32202790] [10.1021/acs.jmedchem.0c00045]

2. Yu M, Yang Y, Sykes M, Wang S..  (2022)  Small-Molecule Inhibitors of Tankyrases as Prospective Therapeutics for Cancer.,  65  (7.0): [PMID:35306814] [10.1021/acs.jmedchem.1c02139]

3. Liu Z, Wang P, Wold EA, Song Q, Zhao C, Wang C, Zhou J..  (2021)  Small-Molecule Inhibitors Targeting the Canonical WNT Signaling Pathway for the Treatment of Cancer.,  64  (8.0): [PMID:33822624] [10.1021/acs.jmedchem.0c01799]

Source

Source(1):

• Scientific Literature