ID: ALA4535636

Max Phase: Preclinical

Molecular Formula: C22H27ClN4O2

Molecular Weight: 414.94

Molecule Type: Unknown

Representations

Canonical SMILES:  O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cccc(Cl)c23)nc2c1CCCC2

Standard InChI:  InChI=1S/C22H27ClN4O2/c23-16-5-3-7-18-19(16)22(14-27(18)12-13-28)8-10-26(11-9-22)21-24-17-6-2-1-4-15(17)20(29)25-21/h3,5,7,28H,1-2,4,6,8-14H2,(H,24,25,29)

Standard InChI Key:  ZPMJHPPAFDZXFG-UHFFFAOYSA-N

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

Properties

Molecular Weight: 414.94

Molecular Weight (Monoisotopic): 414.1823

AlogP: 2.65

#Rotatable Bonds: 3

Polar Surface Area: 72.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.16

CX Basic pKa: 3.35

CX LogP: 2.69

CX LogD: 2.62

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.81

Np Likeness Score: -0.95

References

1. Shirai F, Tsumura T, Yashiroda Y, Yuki H, Niwa H, Sato S, Chikada T, Koda Y, Washizuka K, Yoshimoto N, Abe M, Onuki T, Mazaki Y, Hirama C, Fukami T, Watanabe H, Honma T, Umehara T, Shirouzu M, Okue M, Kano Y, Watanabe T, Kitamura K, Shitara E, Muramatsu Y, Yoshida H, Mizutani A, Seimiya H, Yoshida M, Koyama H..  (2019)  Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.,  62  (7): [PMID:30883102] [10.1021/acs.jmedchem.8b01888]

Source

Source(1):

• Scientific Literature