ID: ALA2332124

Max Phase: Preclinical

Molecular Formula: C14H18Br2N2O3

Molecular Weight: 422.12

Molecule Type: Small molecule

Representations

Synonyms (1): (+)-Pseudoceralidinone A
Synonyms from Alternative Forms(1):

Canonical SMILES:  CN(C)CCCOc1c(Br)cc([C@H]2CNC(=O)O2)cc1Br

Standard InChI:  InChI=1S/C14H18Br2N2O3/c1-18(2)4-3-5-20-13-10(15)6-9(7-11(13)16)12-8-17-14(19)21-12/h6-7,12H,3-5,8H2,1-2H3,(H,17,19)/t12-/m1/s1

Standard InChI Key:  ZNFKPSPBLHQVEJ-GFCCVEGCSA-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: 422.12

Molecular Weight (Monoisotopic): 419.9684

AlogP: 3.32

#Rotatable Bonds: 6

Polar Surface Area: 50.80

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.81

CX Basic pKa: 9.26

CX LogP: 2.88

CX LogD: 1.03

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: 0.43

References

1. Tran TD, Pham NB, Fechner G, Hooper JN, Quinn RJ..  (2013)  Bromotyrosine alkaloids from the Australian marine sponge Pseudoceratina verrucosa.,  76  (4): [PMID:23489291] [10.1021/np300648d]

Source

Source(1):

• Scientific Literature