(S)-2-(aminomethyl)-6-(3-hydroxypyrrolidin-1-yl)-4H-chromen-4-one hydrochloride

ID: ALA4550673

PubChem CID: 126484736

Max Phase: Preclinical

Molecular Formula: C14H17ClN2O3

Molecular Weight: 260.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.NCc1cc(=O)c2cc(N3CC[C@H](O)C3)ccc2o1

Standard InChI:  InChI=1S/C14H16N2O3.ClH/c15-7-11-6-13(18)12-5-9(1-2-14(12)19-11)16-4-3-10(17)8-16;/h1-2,5-6,10,17H,3-4,7-8,15H2;1H/t10-;/m0./s1

Standard InChI Key:  NNODGHMXIPQLSK-PPHPATTJSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    8.5446   -9.5759    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2761   -6.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2750   -7.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830   -7.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9812   -6.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6898   -6.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887   -7.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3949   -7.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1067   -7.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1079   -6.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -6.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -5.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8133   -7.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8110   -8.6545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683   -6.1992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821   -5.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828   -5.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743   -5.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -6.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616   -6.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  7  2  0
  6  5  2  0
  5  2  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  9 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 18 20  1  1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 260.29

Molecular Weight (Monoisotopic): 260.1161

AlogP: 0.82

#Rotatable Bonds: 2

Polar Surface Area: 79.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.42

CX LogP: 0.08

CX LogD: -0.97

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.84

Np Likeness Score: -0.19

References

1.  (2018)  Lysyl oxidase - like 2 inhibitors and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data