ID: ALA5279197

Max Phase: Preclinical

Molecular Formula: C32H31Br6N3O10

Molecular Weight: 1097.04

Representations

Canonical SMILES:  COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(C(O)CNC(=O)C3=NO[C@@]4(C=C(Br)C(OC)=C(Br)[C@H]4O)C3)cc1Br)=CO2

Standard InChI:  InChI=1S/C32H31Br6N3O10/c1-47-25-18(35)9-31(27(43)22(25)37)8-15(13-50-31)29(45)39-4-3-5-49-24-16(33)6-14(7-17(24)34)21(42)12-40-30(46)20-11-32(51-41-20)10-19(36)26(48-2)23(38)28(32)44/h6-7,9-10,13,21,27-28,42-44H,3-5,8,11-12H2,1-2H3,(H,39,45)(H,40,46)/t21?,27-,28-,31-,32+/m1/s1

Standard InChI Key:  CZYTVSJBVRHQJA-FIIPYWKRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1097.04

Molecular Weight (Monoisotopic): 1090.7110

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Mishra SK, Tripathi G, Kishore N, Singh RK, Singh A, Tiwari VK..  (2017)  Drug development against tuberculosis: Impact of alkaloids.,  137  [PMID:28628823] [10.1016/j.ejmech.2017.06.005]

Source

Source(1):

• Scientific Literature