4-(1-(tert-butylamino)-3-hydroxypropan-2-yl)-2-(hydroxymethyl)phenol hydrochloric acid

ID: ALA3275076

PubChem CID: 90678858

Max Phase: Preclinical

Molecular Formula: C14H24ClNO3

Molecular Weight: 253.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)NCC(CO)c1ccc(O)c(CO)c1.Cl

Standard InChI:  InChI=1S/C14H23NO3.ClH/c1-14(2,3)15-7-12(9-17)10-4-5-13(18)11(6-10)8-16;/h4-6,12,15-18H,7-9H2,1-3H3;1H

Standard InChI Key:  PSZQHFNBFVUPRT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 18  0  0  0  0  0  0  0  0999 V2000
   10.9273   -3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724   -5.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0872   -5.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036   -5.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008   -4.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854   -4.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576   -5.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137   -4.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2297   -4.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5106   -3.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2236   -3.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9427   -4.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6586   -4.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618   -5.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716   -4.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3708   -5.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590   -4.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588   -3.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  3  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  2 18  1  0
 18 19  1  0
M  END

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

Calculated Properties

Molecular Weight: 253.34

Molecular Weight (Monoisotopic): 253.1678

AlogP: 1.35

#Rotatable Bonds: 5

Polar Surface Area: 72.72

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.63

CX Basic pKa: 10.34

CX LogP: 0.20

CX LogD: -1.68

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.64

Np Likeness Score: 0.72

References

1. Jen T, Frazee JS, Schwartz MS, Erhard KF, Kaiser C..  (1977)  Adrenergic agents. 8.1 Synthesis and beta-adrenergic agonist activity of some 3-tert-butylamino-2-(substituted phenyl)-1-propanols.,  20  (10): [PMID:20504] [10.1021/jm00220a007]

Source

Source(1):

• Scientific Literature