(1R,2S)-2-(3-(4-(4-(2-hydroxyethyl)piperazin-1-yl)phenyl)-1H-indazol-6-yl)-5'-methoxyspiro[cyclopropane-1,3'-indolin]-2'-one

ID: ALA4470693

PubChem CID: 58486210

Max Phase: Preclinical

Molecular Formula: C30H31N5O3

Molecular Weight: 509.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCN(CCO)CC5)cc4)n[nH]c3c1)C(=O)N2

Standard InChI:  InChI=1S/C30H31N5O3/c1-38-22-7-9-26-24(17-22)30(29(37)31-26)18-25(30)20-4-8-23-27(16-20)32-33-28(23)19-2-5-21(6-3-19)35-12-10-34(11-13-35)14-15-36/h2-9,16-17,25,36H,10-15,18H2,1H3,(H,31,37)(H,32,33)/t25-,30-/m0/s1

Standard InChI Key:  PRDPUQGHWRZOIL-QCDSWUKFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4470693

   (2'S,3R)-2'-[3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-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: 509.61

Molecular Weight (Monoisotopic): 509.2427

AlogP: 3.73

#Rotatable Bonds: 6

Polar Surface Area: 93.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.48

CX Basic pKa: 7.64

CX LogP: 3.59

CX LogD: 3.15

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.37

Np Likeness Score: -0.43

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]

Source

Source(1):

• Scientific Literature