ID: ALA5175820

Max Phase: Preclinical

Molecular Formula: C16H16BrNO3

Molecular Weight: 350.21

Representations

Canonical SMILES:  CC1=CC(=O)[C@@](C)(O)C(=O)/C1=C\Nc1ccc(Br)c(C)c1

Standard InChI:  InChI=1S/C16H16BrNO3/c1-9-7-14(19)16(3,21)15(20)12(9)8-18-11-4-5-13(17)10(2)6-11/h4-8,18,21H,1-3H3/b12-8-/t16-/m1/s1

Standard InChI Key:  CYXLXOVNGIXHIU-IYCSXQJISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 350.21

Molecular Weight (Monoisotopic): 349.0314

AlogP: 2.90

#Rotatable Bonds: 2

Polar Surface Area: 66.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.52

CX Basic pKa:

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.64

Np Likeness Score: -0.01

References

1. Zhang Z, He X, Zhang X, Li D, Wu G, Liu Z, Niu C, Yang L, Song W, Li Z, Wang Z..  (2022)  Production of Multiple Talaroenamines from Penicillium malacosphaerulum via One-Pot/Two-Stage Precursor-Directed Biosynthesis.,  85  (9.0): [PMID:35993848] [10.1021/acs.jnatprod.2c00394]

Source

Source(1):

• Scientific Literature