Natural Product: NPC84444

Natural Product ID:  NPC84444
Common Name:   L-Alaninol
IUPAC Name:   (2S)-2-aminopropan-1-ol
Synonyms:  
Molecular Formula:   C3H9NO
Standard InCHIKey:  BKMMTJMQCTUHRP-VKHMYHEASA-N
Standard InCHI:  InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/t3-/m0/s1
Canonical SMILES:  C[C@@H](CO)N
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 73.39 % 23571415
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 104 % 23571415

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC84444 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC145217
0.8387 Intermediate Similarity NPC141902
0.7931 Intermediate Similarity NPC262962
0.7059 Intermediate Similarity NPC313303
0.6757 Remote Similarity NPC21290
0.6757 Remote Similarity NPC116709
0.6757 Remote Similarity NPC272614
0.675 Remote Similarity NPC219143
0.675 Remote Similarity NPC226265
0.6667 Remote Similarity NPC328729
0.6591 Remote Similarity NPC96966
0.6591 Remote Similarity NPC121062
0.6591 Remote Similarity NPC29222
0.65 Remote Similarity NPC168375
0.65 Remote Similarity NPC121517
0.65 Remote Similarity NPC326992
0.65 Remote Similarity NPC53449
0.6444 Remote Similarity NPC270805
0.6444 Remote Similarity NPC93888
0.6341 Remote Similarity NPC105488
0.619 Remote Similarity NPC167986
0.619 Remote Similarity NPC291186
0.6176 Remote Similarity NPC136014
0.6154 Remote Similarity NPC63621
0.6129 Remote Similarity NPC318947
0.6098 Remote Similarity NPC66043
0.6098 Remote Similarity NPC237525
0.6098 Remote Similarity NPC326212
0.6047 Remote Similarity NPC126925
0.6047 Remote Similarity NPC198301
0.6047 Remote Similarity NPC325097
0.6047 Remote Similarity NPC132307
0.6042 Remote Similarity NPC474322
0.6042 Remote Similarity NPC123814
0.6 Remote Similarity NPC136159
0.6 Remote Similarity NPC181588
0.5946 Remote Similarity NPC328698
0.5946 Remote Similarity NPC292422
0.5909 Remote Similarity NPC327698
0.5909 Remote Similarity NPC118459
0.5862 Remote Similarity NPC311000
0.5833 Remote Similarity NPC325909
0.5778 Remote Similarity NPC297220
0.5778 Remote Similarity NPC309658
0.5745 Remote Similarity NPC286989
0.5714 Remote Similarity NPC329495
0.5652 Remote Similarity NPC204364
0.56 Remote Similarity NPC272396

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC84444 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.7059 Intermediate Similarity NPD8558 Approved
0.7059 Intermediate Similarity NPD8557 Approved
0.6757 Remote Similarity NPD8211 Approved
0.6757 Remote Similarity NPD8210 Phase 3
0.675 Remote Similarity NPD8216 Approved
0.675 Remote Similarity NPD8217 Clinical (unspecified phase)
0.6744 Remote Similarity NPD398 Approved
0.6744 Remote Similarity NPD400 Approved
0.6744 Remote Similarity NPD399 Approved
0.6667 Remote Similarity NPD8556 Phase 3
0.6486 Remote Similarity NPD9112 Discontinued
0.6444 Remote Similarity NPD8624 Approved
0.6341 Remote Similarity NPD8197 Approved
0.6341 Remote Similarity NPD8198 Approved
0.6304 Remote Similarity NPD3214 Discontinued
0.619 Remote Similarity NPD8804 Approved
0.619 Remote Similarity NPD8805 Approved
0.6176 Remote Similarity NPD8819 Approved
0.6176 Remote Similarity NPD8817 Phase 3
0.6176 Remote Similarity NPD8818 Approved
0.6176 Remote Similarity NPD8820 Approved
0.6176 Remote Similarity NPD8821 Approved
0.6176 Remote Similarity NPD110 Approved
0.6176 Remote Similarity NPD9262 Approved
0.6047 Remote Similarity NPD8798 Approved
0.6042 Remote Similarity NPD3215 Phase 1
0.6 Remote Similarity NPD8810 Clinical (unspecified phase)
0.5957 Remote Similarity NPD9025 Approved
0.5862 Remote Similarity NPD8223 Approved
0.5641 Remote Similarity NPD8178 Approved
0.5641 Remote Similarity NPD8177 Approved

Structure

External Identifiers

PubChem CID   80307
ChEMBL   CHEMBL1229871
ZINC  

Physicochemical Properties

Molecular Weight:  75.07
ALogP:  -1.1977
MLogP:  1.57
XLogP:  -0.815
# Rotatable Bonds:  4
Polar Surface Area:  46.25
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  5

Download Data

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Similar NPs/Drugs