(+)-6,7-dimethoxy-2-[(4aS,8aR)-4-(5-methyl-2-furoyl)octahydroquinoxalin-1(2H)-yl]quinazolin-4-amine

ID: ALA242507

Chembl Id: CHEMBL242507

PubChem CID: 16721032

Max Phase: Preclinical

Molecular Formula: C24H29N5O4

Molecular Weight: 451.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2nc(N3CCN(C(=O)c4ccc(C)o4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC

Standard InChI:  InChI=1S/C24H29N5O4/c1-14-8-9-19(33-14)23(30)28-10-11-29(18-7-5-4-6-17(18)28)24-26-16-13-21(32-3)20(31-2)12-15(16)22(25)27-24/h8-9,12-13,17-18H,4-7,10-11H2,1-3H3,(H2,25,26,27)/t17-,18+/m0/s1

Standard InChI Key:  FZQMRWTUMFXQNY-ZWKOTPCHSA-N

Alternative Forms

1. Parent:

   

   ALA242507

   [(4aR,8aS)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-(5-methylfuran-2-yl)methanone

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: 451.53

Molecular Weight (Monoisotopic): 451.2220

AlogP: 3.40

#Rotatable Bonds: 4

Polar Surface Area: 106.95

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.21

CX LogP: 3.26

CX LogD: 3.05

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.64

Np Likeness Score: -0.82

References

1. Sagratini G, Angeli P, Buccioni M, Gulini U, Marucci G, Melchiorre C, Leonardi A, Poggesi E, Giardinà D..  (2007)  Synthesis and alpha(1)-adrenoceptor antagonist activity of derivatives and isosters of the furan portion of (+)-cyclazosin.,  15  (6): [PMID:17276073] [10.1016/j.bmc.2007.01.028]

Source

Source(1):

• Scientific Literature