NPASS drugs

Drug Information

Drug ID:	NPD5769
Drug Name:
Molecular Formula:	C23H35NO2
Canonical SMILES:	CC(CC(=O)C1CCC2C1(C)CCC1C2CCC2C1(C)C=CC(=N2)O)C
Standard InCHI:	InChI=1S/C23H35NO2/c1-14(2)13-19(25)18-7-6-16-15-5-8-20-23(4,12-10-21(26)24-20)17(15)9-11-22(16,18)3/h10,12,14-18,20H,5-9,11,13H2,1-4H3,(H,24,26)
Standard InCHIKey:	RDPJISLOFXUIDK-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5769

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	52
0.1-0.2	569
0.2-0.3	5880
0.3-0.4	14278
0.4-0.5	7215
0.5-0.6	2599
0.6-0.7	275
0.7-0.8	20
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.81	NPC152718
Intermediate Similarity	0.8039	NPC230677
Intermediate Similarity	0.7921	NPC226509
Intermediate Similarity	0.7895	NPC249312
Intermediate Similarity	0.7778	NPC247220
Intermediate Similarity	0.7767	NPC469958
Intermediate Similarity	0.766	NPC152684
Intermediate Similarity	0.7624	NPC140685
Intermediate Similarity	0.7474	NPC182106
Intermediate Similarity	0.7474	NPC311769

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD5769 OpenBabel08211708292D 27 30 0 0 1 0 0 0 0 0999 V2000 -2.1664 5.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8154 6.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3757 3.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 2.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5309 0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0615 1.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0618 2.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6878 2.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 1.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5317 3.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2940 4.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0919 5.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5312 1.4607 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3751 1.9476 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6875 1.9481 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2193 3.4082 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2196 4.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 0.4869 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8431 0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3754 2.9213 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8436 1.4612 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9431 5.0325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 0.8442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 25 2 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002009
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	59758
ChEBI
CAS Number

Drug Properties

Molecular Weight	357.27
ALogP	1.2827
MLogP	3.66
XLogP	5.639
HDA	3
HBD	1
Rotatable Bonds	8
TPSA	49.66
RO5 Violation	1