31-(dimethylamino)-5,15,25,30-tetraazaheptacyclo[27.2.2.1^{5,12}.1^{18,25}.0^{6,11}.0^{13,17}.0^{19,24}]pentatriaconta-1(31),6(11),7,9,12(35),13(17),18(34),19(24),20,22,29,32-dodecaene-14,16-dione

ID: ALA1162963

Chembl Id: CHEMBL1162963

PubChem CID: 46905987

Max Phase: Preclinical

Molecular Formula: C32H29N5O2

Molecular Weight: 515.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1nc2ccc1CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CC2

Standard InChI:  InChI=1S/C32H29N5O2/c1-35(2)30-20-8-7-16-36-18-24(22-9-3-5-11-26(22)36)28-29(32(39)34-31(28)38)25-19-37(17-15-21(33-30)14-13-20)27-12-6-4-10-23(25)27/h3-6,9-14,18-19H,7-8,15-17H2,1-2H3,(H,34,38,39)

Standard InChI Key:  ZVYLAQPDMUKXOT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1162963

   29-(Dimethylamino)-4,14,24,30-tetrazaheptacyclo[26.2.2.14,11.117,24.05,10.012,16.018,23]tetratriaconta-1(30),5,7,9,11(34),12(16),17(33),18,20,22,28,31-dodecaene-13,15-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: 515.62

Molecular Weight (Monoisotopic): 515.2321

AlogP: 4.81

#Rotatable Bonds: 1

Polar Surface Area: 72.16

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.71

CX Basic pKa: 7.19

CX LogP: 5.36

CX LogD: 5.15

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.33

Np Likeness Score: -0.16

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