ID: ALA3085544

Max Phase: Preclinical

Molecular Formula: C19H20BrF3N6O4

Molecular Weight: 419.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NCCC[C@@H]1NC(=O)/C(=C/c2c[nH]c3cc(Br)ccc23)NC1=O.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C17H19BrN6O2.C2HF3O2/c18-10-3-4-11-9(8-22-13(11)7-10)6-14-16(26)23-12(15(25)24-14)2-1-5-21-17(19)20;3-2(4,5)1(6)7/h3-4,6-8,12,22H,1-2,5H2,(H,23,26)(H,24,25)(H4,19,20,21);(H,6,7)/b14-6-;/t12-;/m0./s1

Standard InChI Key:  FOGLXHLZYSNTHH-ZGCSRBBNSA-N

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

Properties

Molecular Weight: 419.28

Molecular Weight (Monoisotopic): 418.0753

AlogP: 1.15

#Rotatable Bonds: 5

Polar Surface Area: 135.89

Molecular Species: BASE

HBA: 3

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.21

CX Basic pKa: 12.19

CX LogP: 0.01

CX LogD: -1.96

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.19

Np Likeness Score: 0.37

References

1. Sjögren M, Göransson U, Johnson AL, Dahlström M, Andersson R, Bergman J, Jonsson PR, Bohlin L..  (2004)  Antifouling activity of brominated cyclopeptides from the marine sponge Geodia barretti.,  67  (3): [PMID:15043412] [10.1021/np0302403]

2. Sjögren M, Göransson U, Johnson AL, Dahlström M, Andersson R, Bergman J, Jonsson PR, Bohlin L..  (2004)  Antifouling activity of brominated cyclopeptides from the marine sponge Geodia barretti.,  67  (3): [PMID:15043412] [10.1021/np0302403]

Source

Source(1):

• Scientific Literature