Decarboxyagelamadin C

ID: ALA3799809

Chembl Id: CHEMBL3799809

PubChem CID: 127046654

Max Phase: Preclinical

Molecular Formula: C20H21Br2N7O3

Molecular Weight: 567.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCC(=O)c1cccc2c1N[C@H](CNC(=O)c1cc(Br)c(Br)[nH]1)[C@@H](c1cnc(N)[nH]1)O2

Standard InChI:  InChI=1S/C20H21Br2N7O3/c21-10-6-11(28-18(10)22)19(31)25-7-12-17(13-8-26-20(24)29-13)32-15-3-1-2-9(16(15)27-12)14(30)4-5-23/h1-3,6,8,12,17,27-28H,4-5,7,23H2,(H,25,31)(H3,24,26,29)/t12-,17+/m1/s1

Standard InChI Key:  NTRGXEYGZYMFHG-PXAZEXFGSA-N

Alternative Forms

1. Parent:

   

   ALA3799809

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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: 567.24

Molecular Weight (Monoisotopic): 565.0073

AlogP: 2.72

#Rotatable Bonds: 7

Polar Surface Area: 163.94

Molecular Species: BASE

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.93

CX Basic pKa: 9.42

CX LogP: 1.25

CX LogD: -1.72

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.24

Np Likeness Score: 0.52

References

1. Muñoz J, Köck M..  (2016)  Hybrid Pyrrole-Imidazole Alkaloids from the Sponge Agelas sceptrum.,  79  (2): [PMID:26872204] [10.1021/acs.jnatprod.5b00265]

Source

Source(1):

• Scientific Literature