(rac)-(1R,2S)-5'-methoxy-2-(3-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)-1H-indazol-6-yl)spiro[cyclopropane-1,3'-indolin]-2'-one

ID: ALA4516793

Chembl Id: CHEMBL4516793

PubChem CID: 58486157

Max Phase: Preclinical

Molecular Formula: C28H28N6O2

Molecular Weight: 480.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2

Standard InChI:  InChI=1S/C28H28N6O2/c1-33-9-11-34(12-10-33)25-8-4-18(16-29-25)26-20-6-3-17(13-24(20)31-32-26)22-15-28(22)21-14-19(36-2)5-7-23(21)30-27(28)35/h3-8,13-14,16,22H,9-12,15H2,1-2H3,(H,30,35)(H,31,32)/t22-,28-/m0/s1

Standard InChI Key:  JAHZZERYOWPURL-DWACAAAGSA-N

Alternative Forms

1. Parent:

   

   ALA4516793

   (1R*,2S*)-5'-methoxy-2-(3-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)-1H-indazol-6-yl)spiro[cyclopropane-1,3'-indolin]-2'-one

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: 480.57

Molecular Weight (Monoisotopic): 480.2274

AlogP: 3.76

#Rotatable Bonds: 4

Polar Surface Area: 86.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.38

CX Basic pKa: 7.45

CX LogP: 3.66

CX LogD: 3.33

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.46

Np Likeness Score: -0.62

References

1. Li SW, Liu Y, Sampson PB, Patel NK, Forrest BT, Edwards L, Laufer R, Feher M, Ban F, Awrey DE, Hodgson R, Beletskaya I, Mao G, Mason JM, Wei X, Luo X, Kiarash R, Green E, Mak TW, Pan G, Pauls HW..  (2016)  Design and optimization of (3-aryl-1H-indazol-6-yl)spiro[cyclopropane-1,3'-indolin]-2'-ones as potent PLK4 inhibitors with oral antitumor efficacy.,  26  (19): [PMID:27592744] [10.1016/j.bmcl.2016.08.063]

2. Li SW, Liu Y, Sampson PB, Patel NK, Forrest BT, Edwards L, Laufer R, Feher M, Ban F, Awrey DE, Hodgson R, Beletskaya I, Mao G, Mason JM, Wei X, Luo X, Kiarash R, Green E, Mak TW, Pan G, Pauls HW..  (2016)  Design and optimization of (3-aryl-1H-indazol-6-yl)spiro[cyclopropane-1,3'-indolin]-2'-ones as potent PLK4 inhibitors with oral antitumor efficacy.,  26  (19): [PMID:27592744] [10.1016/j.bmcl.2016.08.063]

Source

Source(1):

• Scientific Literature