NPASS drugs

Drug Information

Drug ID:	NPD2674
Drug Name:	Nonivamide
Molecular Formula:	C17H27NO3
Canonical SMILES:	CCCCCCCCC(=NCc1ccc(c(c1)OC)O)O
Standard InCHI:	"InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)"
Standard InCHIKey:	RGOVYLWUIBMPGK-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2674

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	91661
0.1-0.2	108418
0.2-0.3	10632
0.3-0.4	884
0.4-0.5	108
0.5-0.6	11
0.6-0.7	5
0.7-0.8	8
0.8-0.85	2
0.85-0.9	4
0.9-0.95	0
0.95-1	5

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC285078
High Similarity	1.0	NPC130595
High Similarity	1.0	NPC93882
High Similarity	1.0	NPC255540
High Similarity	1.0	NPC298277
High Similarity	0.88	NPC6854
High Similarity	0.8571	NPC218530
High Similarity	0.8571	NPC294586
High Similarity	0.8571	NPC33414
Intermediate Similarity	0.8302	NPC82196
Intermediate Similarity	0.8235	NPC8678
Intermediate Similarity	0.7778	NPC259193
Intermediate Similarity	0.7778	NPC121255
Intermediate Similarity	0.7636	NPC167757
Intermediate Similarity	0.7593	NPC308885
Intermediate Similarity	0.7593	NPC255550
Intermediate Similarity	0.7455	NPC190635
Intermediate Similarity	0.7455	NPC48907
Intermediate Similarity	0.7069	NPC252079
Remote Similarity	0.6471	NPC74427
Remote Similarity	0.6346	NPC471308
Remote Similarity	0.6346	NPC483618
Remote Similarity	0.6346	NPC17388
Remote Similarity	0.6071	NPC145184
Remote Similarity	0.569	NPC53596
Remote Similarity	0.551	NPC471307
Remote Similarity	0.551	NPC78041
Remote Similarity	0.551	NPC141139
Remote Similarity	0.55	NPC483621
Remote Similarity	0.541	NPC289330
Remote Similarity	0.5231	NPC275027
Remote Similarity	0.5172	NPC547117
Remote Similarity	0.5172	NPC605032
Remote Similarity	0.5172	NPC607816
Remote Similarity	0.5172	NPC611860

Drug Structure

NPD2674 OpenBabel08211702172D 23 23 0 0 0 0 0 0 0 0999 V2000 0.8660 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 3 0 0 0 17 20 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	293.2
ALogP	-2.4482
MLogP	2.89
XLogP	4.663
HDA	2
HBD	2
Rotatable Bonds	14
TPSA	62.05
RO5 Violation	0