N,N'-((Butane-1,4-diylbis(azanediyl))bis(propane-3,1-diyl))bis(2-(4-fluoro-1H-indol-3-yl)-2-oxoacetamide)

ID: ALA4540606

PubChem CID: 155549805

Max Phase: Preclinical

Molecular Formula: C30H34F2N6O4

Molecular Weight: 580.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCCNCCCCNCCCNC(=O)C(=O)c1c[nH]c2cccc(F)c12)C(=O)c1c[nH]c2cccc(F)c12

Standard InChI:  InChI=1S/C30H34F2N6O4/c31-21-7-3-9-23-25(21)19(17-37-23)27(39)29(41)35-15-5-13-33-11-1-2-12-34-14-6-16-36-30(42)28(40)20-18-38-24-10-4-8-22(32)26(20)24/h3-4,7-10,17-18,33-34,37-38H,1-2,5-6,11-16H2,(H,35,41)(H,36,42)

Standard InChI Key:  BGBMFLXYMCULHG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4540606

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 580.64

Molecular Weight (Monoisotopic): 580.2610

AlogP: 2.97

#Rotatable Bonds: 17

Polar Surface Area: 147.98

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.86

CX Basic pKa: 10.66

CX LogP: 1.85

CX LogD: -3.48

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.06

Np Likeness Score: -0.41

References

1. Cadelis MM, Pike EIW, Kang W, Wu Z, Bourguet-Kondracki ML, Blanchet M, Vidal N, Brunel JM, Copp BR..  (2019)  Exploration of the antibiotic potentiating activity of indolglyoxylpolyamines.,  183  [PMID:31550659] [10.1016/j.ejmech.2019.111708]

Source

Source(1):

• Scientific Literature