ID: ALA3408954

Max Phase: Preclinical

Molecular Formula: C33H35N5O

Molecular Weight: 517.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CN(Cc2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)C[C@H](C)N1C

Standard InChI:  InChI=1S/C33H35N5O/c1-21-18-38(19-22(2)37(21)3)20-24-10-8-23(9-11-24)12-15-29-26-14-13-25(16-31(26)36-35-29)28-17-33(28)27-6-4-5-7-30(27)34-32(33)39/h4-16,21-22,28H,17-20H2,1-3H3,(H,34,39)(H,35,36)/b15-12+/t21-,22+,28-,33-/m0/s1

Standard InChI Key:  URVYHEBYZIZVST-LCXZTEIGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 517.68

Molecular Weight (Monoisotopic): 517.2842

AlogP: 5.64

#Rotatable Bonds: 5

Polar Surface Area: 64.26

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.12

CX Basic pKa: 8.61

CX LogP: 5.65

CX LogD: 4.41

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.36

Np Likeness Score: 0.02

References

1. Sampson PB, Liu Y, Forrest B, Cumming G, Li SW, Patel NK, Edwards L, Laufer R, Feher M, Ban F, Awrey DE, Mao G, Plotnikova O, Hodgson R, Beletskaya I, Mason JM, Luo X, Nadeem V, Wei X, Kiarash R, Madeira B, Huang P, Mak TW, Pan G, Pauls HW..  (2015)  The discovery of Polo-like kinase 4 inhibitors: identification of (1R,2S).2-(3-((E).4-(((cis).2,6-dimethylmorpholino)methyl)styryl). 1H.indazol-6-yl)-5'-methoxyspiro[cyclopropane-1,3'-indolin]-2'-one (CFI-400945) as a potent, orally active antitumor agent.,  58  (1): [PMID:25723005] [10.1021/jm5005336]

Source

Source(1):

• Scientific Literature