Neamine derivative

ID: ALA349996

PubChem CID: 44370195

Max Phase: Preclinical

Molecular Formula: C35H46N8O8

Molecular Weight: 706.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(N)=NCCCC(NC(=O)c1ccc2ccc3cccc4ccc1c2c34)C(=O)NCC1OC(OC2C(N)CC(N)C(O)C2O)C(N)C(O)C1O

Standard InChI:  InChI=1S/C35H46N8O8/c36-20-13-21(37)31(30(47)27(20)44)51-34-26(38)29(46)28(45)23(50-34)14-42-33(49)22(5-2-12-41-35(39)40)43-32(48)19-11-9-17-7-6-15-3-1-4-16-8-10-18(19)25(17)24(15)16/h1,3-4,6-11,20-23,26-31,34,44-47H,2,5,12-14,36-38H2,(H,42,49)(H,43,48)(H4,39,40,41)

Standard InChI Key:  JPEXILGJQXELHF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA349996

   N-[1-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrene-1-carboxamide

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: 706.80

Molecular Weight (Monoisotopic): 706.3439

AlogP: -2.21

#Rotatable Bonds: 11

Polar Surface Area: 300.04

Molecular Species: BASE

HBA: 12

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.65

CX Basic pKa: 14.75

CX LogP: -2.81

CX LogD: -8.18

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.03

Np Likeness Score: 0.73

References

1. Hamasaki K, Ueno A..  (2001)  Aminoglycoside antibiotics, neamine and its derivatives as potent inhibitors for the RNA-protein interactions derived from HIV-1 activators.,  11  (4): [PMID:11229778] [10.1016/s0960-894x(01)00005-1]

Source

Source(1):

• Scientific Literature