ID: ALA4173439

Max Phase: Preclinical

Molecular Formula: C20H17Br2ClN4O2

Molecular Weight: 540.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)[C@@H](Cl)C[C@]23[C@@H]4CC(=O)N2C=CC2=NC(=O)N[C@@]21N3c1cc(Br)cc(Br)c14

Standard InChI:  InChI=1S/C20H17Br2ClN4O2/c1-18(2)13(23)8-19-10-7-15(28)26(19)4-3-14-20(18,25-17(29)24-14)27(19)12-6-9(21)5-11(22)16(10)12/h3-6,10,13H,7-8H2,1-2H3,(H,25,29)/t10-,13+,19+,20-/m1/s1

Standard InChI Key:  KEXODAJSSVPALY-WDFHTVOWSA-N

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

Properties

Molecular Weight: 540.64

Molecular Weight (Monoisotopic): 537.9407

AlogP: 4.47

#Rotatable Bonds: 0

Polar Surface Area: 65.01

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.42

CX Basic pKa: 0.13

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: 0.57

References

1. Hansen KØ, Isaksson J, Bayer A, Johansen JA, Andersen JH, Hansen E..  (2017)  Securamine Derivatives from the Arctic Bryozoan Securiflustra securifrons.,  80  (12): [PMID:29220180] [10.1021/acs.jnatprod.7b00703]

Source

Source(1):

• Scientific Literature