NPASS drugs

Drug Information

Drug ID:	NPD6071
Drug Name:	"galantamine derivatives, Sanochemia"
Molecular Formula:	C24H34N2O3
Canonical SMILES:	COc1ccc2c3c1O[C@H]1[C@@]3(C=C[C@@H](C1)O)CCN(C2)CCCN1CCCCC1
Standard InCHI:	"InChI=1S/C24H34N2O3/c1-28-20-7-6-18-17-26(14-5-13-25-11-3-2-4-12-25)15-10-24-9-8-19(27)16-21(24)29-23(20)22(18)24/h6-9,19,21,27H,2-5,10-17H2,1H3/t19-,21+,24+/m0/s1"
Standard InCHIKey:	JIMPGPISVDHAIE-XZDHIHRUSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6071

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	88538
0.1-0.2	121323
0.2-0.3	1800
0.3-0.4	43
0.4-0.5	20
0.5-0.6	5
0.6-0.7	1
0.7-0.8	10
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Intermediate Similarity	0.7571	NPC40389
Intermediate Similarity	0.7361	NPC65490
Intermediate Similarity	0.7143	NPC148014
Intermediate Similarity	0.7143	NPC320134
Intermediate Similarity	0.7143	NPC78359
Intermediate Similarity	0.7143	NPC605551
Intermediate Similarity	0.7143	NPC608469
Intermediate Similarity	0.7042	NPC139478
Intermediate Similarity	0.7042	NPC607345
Intermediate Similarity	0.7042	NPC611663
Remote Similarity	0.6329	NPC322079
Remote Similarity	0.5658	NPC91341
Remote Similarity	0.5658	NPC229023
Remote Similarity	0.5195	NPC226686
Remote Similarity	0.5195	NPC321801
Remote Similarity	0.5195	NPC284842

Drug Structure

NPD6071 OpenBabel08211708292D 30 34 0 0 1 0 0 0 0 0999 V2000 1.4354 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6059 -2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8493 -1.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4344 -2.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0650 -2.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0438 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8522 -2.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4682 1.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4537 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 -0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9212 -1.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5063 -3.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8216 -3.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1369 -2.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6762 -1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8374 1.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6309 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 -2.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 1.8576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8376 -1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8225 0.4579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7935 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6309 -0.0257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7497 -2.6788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 -2.0846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6745 2.7988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6454 -0.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2397 3.5517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 10 15 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 25 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 26 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 22 2 0 0 0 0 19 27 1 6 0 0 0 20 23 2 0 0 0 0 20 28 1 0 0 0 0 21 24 1 1 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 29 1 0 0 0 0 24 9 1 1 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013017
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	398.26
ALogP	-1.7574
MLogP	3.55
XLogP	2.137
HDA	3
HBD	1
Rotatable Bonds	7
TPSA	45.17
RO5 Violation	0