NPASS drugs

Drug Information

Drug ID:	NPD7866
Drug Name:
Molecular Formula:	C34H34N4O4
Canonical SMILES:	C=Cc1c2/C=C/3N=C(C(=C3C)CCC(=O)O)/C=C/3N=C(C=c4[n-]/c(=Cc(c1C)[nH]2)/c(C=C)c4C)C(=C3CCC(=O)[O-])C
Standard InCHI:	"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42)/p-2/b25-13?,26-13-,27-14?,28-15-,29-14-,30-15?,31-16-,32-16?"
Standard InCHIKey:	PRFMATRBBQRQBM-ZUXVXFAZSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7866

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	173080
0.1-0.2	38453
0.2-0.3	119
0.3-0.4	50
0.4-0.5	18
0.5-0.6	15
0.6-0.7	3
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	1

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	NPC190132
High Similarity	0.8904	NPC76529
Remote Similarity	0.6628	NPC150540
Remote Similarity	0.6494	NPC494670
Remote Similarity	0.6486	NPC311984
Remote Similarity	0.5647	NPC32308
Remote Similarity	0.5647	NPC549138
Remote Similarity	0.5647	NPC603585
Remote Similarity	0.5529	NPC489879
Remote Similarity	0.5176	NPC537463
Remote Similarity	0.5176	NPC578791
Remote Similarity	0.5161	NPC563651
Remote Similarity	0.5116	NPC500039
Remote Similarity	0.5116	NPC560507
Remote Similarity	0.5102	NPC548201
Remote Similarity	0.5062	NPC291617
Remote Similarity	0.5062	NPC41173
Remote Similarity	0.5062	NPC568425
Remote Similarity	0.5062	NPC575957
Remote Similarity	0.5054	NPC498022

Drug Structure

NPD7866 OpenBabel08211712032D 44 48 0 0 0 0 0 0 0 0999 V2000 4.3256 -2.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3463 -3.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 -0.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 -3.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 2.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1803 -0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 -1.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 -2.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9536 2.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 3.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 1.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6674 0.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9537 -1.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 -1.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 -2.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9519 1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 -1.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -2.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 2.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 -0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9525 1.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 -1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 -1.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 1.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 4.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 -0.5227 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 0.7155 -1.2380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2376 0.7153 0.0000 N 0 0 0 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 1.5473 4.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 4.1876 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.0349 2.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2803 2.4388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -0.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 3.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 25 2 3 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 29 2 0 0 0 0 15 28 2 0 0 0 0 15 30 1 0 0 0 0 16 31 2 0 0 0 0 16 32 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 27 2 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 24 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 2 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 35 1 0 0 0 0 26 37 2 0 0 0 0 27 36 1 0 0 0 0 28 38 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 38 2 0 0 0 0 33 39 2 0 0 0 0 33 40 1 0 0 0 0 34 41 2 0 0 0 0 34 42 1 0 0 0 0 36 43 1 0 0 0 0 42 44 1 0 0 0 0 M CHG 2 35 -1 40 -1 M END $$$$

External Identifiers

TTD	DIB015087
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	560.24
ALogP	2.1396
MLogP	4.32
XLogP	2.124
HDA	8
HBD	2
Rotatable Bonds	14
TPSA	114.18
RO5 Violation	0