NPASS drugs

Drug Information

Drug ID:	NPD7865
Drug Name:
Molecular Formula:	C34H34N4O4
Canonical SMILES:	C=Cc1c2C=C3N=C(C(=C3C)CCC(=O)O)C=C3N=C(C=c4[nH]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/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13?,26-13-,27-14-,28-15?,29-14?,30-15-,31-16?,32-16-"
Standard InCHIKey:	ZCFFYALKHPIRKJ-MQQVFJQGSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7865

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	164621
0.1-0.2	46602
0.2-0.3	408
0.3-0.4	55
0.4-0.5	21
0.5-0.6	12
0.6-0.7	11
0.7-0.8	6
0.8-0.85	0
0.85-0.9	0
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	NPC494670
Intermediate Similarity	0.7121	NPC500039
Intermediate Similarity	0.7121	NPC560507
Intermediate Similarity	0.7059	NPC32308
Intermediate Similarity	0.7059	NPC549138
Intermediate Similarity	0.7059	NPC603585
Intermediate Similarity	0.7013	NPC548201
Remote Similarity	0.697	NPC537463
Remote Similarity	0.697	NPC578791
Remote Similarity	0.6667	NPC549363
Remote Similarity	0.6494	NPC190132
Remote Similarity	0.6406	NPC291617
Remote Similarity	0.6406	NPC41173
Remote Similarity	0.6406	NPC568425
Remote Similarity	0.6406	NPC575957
Remote Similarity	0.64	NPC498022
Remote Similarity	0.6316	NPC563651
Remote Similarity	0.6154	NPC558388
Remote Similarity	0.5732	NPC582400
Remote Similarity	0.5595	NPC518670
Remote Similarity	0.5571	NPC494037
Remote Similarity	0.5513	NPC76529
Remote Similarity	0.5301	NPC516208
Remote Similarity	0.5176	NPC219905
Remote Similarity	0.5176	NPC195457
Remote Similarity	0.5176	NPC560165
Remote Similarity	0.5176	NPC566002
Remote Similarity	0.5176	NPC602089
Remote Similarity	0.5116	NPC547227
Remote Similarity	0.5057	NPC507246

Drug Structure

NPD7865 OpenBabel08211712032D 46 50 0 0 0 0 0 0 0 0999 V2000 4.2916 -2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 -3.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 -0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0192 -3.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5762 2.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1632 -0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 -1.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 -2.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 2.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6755 1.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3854 3.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3791 1.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 0.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 -1.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7081 -1.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 -0.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -2.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 1.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 -1.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -2.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 2.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2284 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 -0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9371 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1196 -1.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 -0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 -1.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 1.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 0.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0958 4.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 2.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 -0.5185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -1.2282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 0.7097 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 1.5352 4.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3669 4.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 2.7170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2545 2.4196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 -0.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 -0.4724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 4.8292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4262 3.1330 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 3 0 0 0 15 28 2 3 0 0 0 15 30 1 0 0 0 0 16 31 2 3 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 35 43 1 0 0 0 0 36 44 1 0 0 0 0 40 45 1 0 0 0 0 42 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001543
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3086464
ChEBI
CAS Number

Drug Properties

Molecular Weight	562.26
ALogP	3.0102
MLogP	4.32
XLogP	4.87
HDA	8
HBD	4
Rotatable Bonds	14
TPSA	131.96
RO5 Violation	0