ID: ALA4176797

Max Phase: Preclinical

Molecular Formula: C21H21Br2ClN4O4

Molecular Weight: 588.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@H]1[C@H](O)C2=NC(=O)N[C@@]23N2c4cc(Br)c(Br)cc4[C@H]4CC(=O)N1[C@]42C[C@H](Cl)C3(C)C

Standard InChI:  InChI=1S/C21H21Br2ClN4O4/c1-19(2)13(24)7-20-9-5-14(29)27(20)17(32-3)15(30)16-21(19,26-18(31)25-16)28(20)12-6-11(23)10(22)4-8(9)12/h4,6,9,13,15,17,30H,5,7H2,1-3H3,(H,26,31)/t9-,13+,15-,17+,20+,21-/m1/s1

Standard InChI Key:  XVYPXKFXSVSWCE-RFUHDIGYSA-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: 588.68

Molecular Weight (Monoisotopic): 585.9618

AlogP: 3.29

#Rotatable Bonds: 1

Polar Surface Area: 94.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.45

CX Basic pKa:

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: 0.89

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