(1S,13bS)-1H,2H,7H,8H,13H-[1,6,2]oxathiazepino[3,2-a]b-carbolin-1-amine

ID: ALA2112491

Chembl Id: CHEMBL2112491

PubChem CID: 3009848

Max Phase: Preclinical

Molecular Formula: C14H17N3OS

Molecular Weight: 275.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@@H]1CSCON2CCc3c([nH]c4ccccc34)[C@H]12

Standard InChI:  InChI=1S/C14H17N3OS/c15-11-7-19-8-18-17-6-5-10-9-3-1-2-4-12(9)16-13(10)14(11)17/h1-4,11,14,16H,5-8,15H2/t11-,14+/m1/s1

Standard InChI Key:  SFAMFXNCPDEYGA-RISCZKNCSA-N

Alternative Forms

1. Parent:

   

   ALA2112491

   (2S,3S)-7-oxa-5-thia-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraen-3-amine

Molecule Features

Natural Product: Yes

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: 275.38

Molecular Weight (Monoisotopic): 275.1092

AlogP: 2.03

#Rotatable Bonds: ┄

Polar Surface Area: 54.28

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.79

CX LogP: 1.18

CX LogD: -0.22

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: 1.02

References

1. Van Maarseveen JH, Hermkens PH, De Clercq E, Balzarini J, Scheeren HW, Kruse CG..  (1992)  Antiviral and antitumor structure-activity relationship studies on tetracyclic eudistomines.,  35  (17): [PMID:1324318] [10.1021/jm00095a019]

Source

Source(1):

• Scientific Literature