ID: ALA5267211

Max Phase: Preclinical

Molecular Formula: C32H31Br6N3O11

Molecular Weight: 1113.03

Representations

Canonical SMILES:  COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NC[C@@H](O)COc1c(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/C32H31Br6N3O11/c1-48-25-18(35)6-31(27(44)22(25)37)5-14(11-51-31)29(46)39-9-15(42)12-50-24-16(33)3-13(4-17(24)34)21(43)10-40-30(47)20-8-32(52-41-20)7-19(36)26(49-2)23(38)28(32)45/h3-4,6-7,11,15,21,27-28,42-45H,5,8-10,12H2,1-2H3,(H,39,46)(H,40,47)/t15-,21?,27-,28-,31-,32+/m1/s1

Standard InChI Key:  GQWWFORCNIXEKH-SQYLNONJSA-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: 1113.03

Molecular Weight (Monoisotopic): 1106.7059

AlogP:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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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