20-(dimethylamino)-4,14,19,26-tetraazaheptacyclo[24.6.1.1^{7,14}.1^{18,22}.0^{2,6}.0^{8,13}.0^{27,32}]pentatriaconta-1(33),2(6),7(35),8(13),9,11,18,20,22(34),27(32),28,30-dodecaene-3,5-dione

ID: ALA247067

Chembl Id: CHEMBL247067

PubChem CID: 24746626

Max Phase: Preclinical

Molecular Formula: C33H31N5O2

Molecular Weight: 529.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1cc2cc(n1)CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2

Standard InChI:  InChI=1S/C33H31N5O2/c1-36(2)29-18-21-9-7-15-37-19-25(23-11-3-5-13-27(23)37)30-31(33(40)35-32(30)39)26-20-38(16-8-10-22(17-21)34-29)28-14-6-4-12-24(26)28/h3-6,11-14,17-20H,7-10,15-16H2,1-2H3,(H,35,39,40)

Standard InChI Key:  HCTDQRULARFYTB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA247067

   20-(Dimethylamino)-4,14,19,26-tetrazaheptacyclo[24.6.1.17,14.118,22.02,6.08,13.027,32]pentatriaconta-1(33),2(6),7(35),8,10,12,18,20,22(34),27,29,31-dodecaene-3,5-dione

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

Calculated Properties

Molecular Weight: 529.64

Molecular Weight (Monoisotopic): 529.2478

AlogP: 5.20

#Rotatable Bonds: 1

Polar Surface Area: 72.16

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.72

CX Basic pKa: 7.68

CX LogP: 5.65

CX LogD: 5.19

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: 0.01

References

1. Zhang HC, Boñaga LV, Ye H, Derian CK, Damiano BP, Maryanoff BE..  (2007)  Novel bis(indolyl)maleimide pyridinophanes that are potent, selective inhibitors of glycogen synthase kinase-3.,  17  (10): [PMID:17350261] [10.1016/j.bmcl.2007.02.059]

Source

Source(1):

• Scientific Literature