N-(2,6-diethylphenyl)-2-(2-methoxy-4-(4-methylpiperazin-1-yl)phenylamino)-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

ID: ALA4449557

Chembl Id: CHEMBL4449557

PubChem CID: 122632882

Max Phase: Preclinical

Molecular Formula: C33H39N7O2

Molecular Weight: 565.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1cccc(CC)c1NC(=O)c1ccn2c1CCc1cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc1-2

Standard InChI:  InChI=1S/C33H39N7O2/c1-5-22-8-7-9-23(6-2)30(22)36-32(41)26-14-15-40-28(26)13-10-24-21-34-33(37-31(24)40)35-27-12-11-25(20-29(27)42-4)39-18-16-38(3)17-19-39/h7-9,11-12,14-15,20-21H,5-6,10,13,16-19H2,1-4H3,(H,36,41)(H,34,35,37)

Standard InChI Key:  HGEIUFJVGHMGRR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4449557

   ---

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: 565.72

Molecular Weight (Monoisotopic): 565.3165

AlogP: 5.25

#Rotatable Bonds: 8

Polar Surface Area: 87.55

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.84

CX LogP: 6.86

CX LogD: 6.28

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.30

Np Likeness Score: -1.32

References

1. Wang S, Zhang M, Liang D, Sun W, Zhang C, Jiang M, Liu J, Li J, Li C, Yang X, Zhou X..  (2019)  Molecular design and anticancer activities of small-molecule monopolar spindle 1 inhibitors: A Medicinal chemistry perspective.,  175  [PMID:31121430] [10.1016/j.ejmech.2019.04.047]

2. Elsner J, Cashion D, Robinson D, Bahmanyar S, Tehrani L, Fultz KE, Narla RK, Peng X, Tran T, Apuy J, LeBrun L, Leftheris K, Boylan JF, Zhu D, Riggs JR..  (2021)  Structure-Guided Optimization Provides a Series of TTK Protein Inhibitors with Potent Antitumor Activity.,  64  (17.0): [PMID:34459599] [10.1021/acs.jmedchem.1c00635]

3. M Serafim RA, da Silva Santiago A, Schwalm MP, Hu Z, Dos Reis CV, Takarada JE, Mezzomo P, Massirer KB, Kudolo M, Gerstenecker S, Chaikuad A, Zender L, Knapp S, Laufer S, Couñago RM, Gehringer M..  (2022)  Development of the First Covalent Monopolar Spindle Kinase 1 (MPS1/TTK) Inhibitor.,  65  (4.0): [PMID:35167750] [10.1021/acs.jmedchem.1c01165]

4. Liao M, Zhang J, Wang G, Wang L, Liu J, Ouyang L, Liu B..  (2021)  Small-Molecule Drug Discovery in Triple Negative Breast Cancer: Current Situation and Future Directions.,  64  (5.0): [PMID:33650861] [10.1021/acs.jmedchem.0c01180]

Source

Source(1):

• Scientific Literature