NPASS drugs

Drug Information

Drug ID:	NPD8019
Drug Name:
Molecular Formula:	C36H46N8O9
Canonical SMILES:	COC(=O)[C@@H](N=C(CN=C([C@@H](N=C([C@@H](N=C([C@H](CCCNC(=N)N)N)O)Cc1ccc(cc1)O)O)Cc1ccc(cc1)O)O)O)Cc1ccc(cc1)O
Standard InCHI:	InChI=1S/C36H46N8O9/c1-53-35(52)30(19-23-8-14-26(47)15-9-23)42-31(48)20-41-33(50)28(17-21-4-10-24(45)11-5-21)44-34(51)29(18-22-6-12-25(46)13-7-22)43-32(49)27(37)3-2-16-40-36(38)39/h4-15,27-30,45-47H,2-3,16-20,37H2,1H3,(H,41,50)(H,42,48)(H,43,49)(H,44,51)(H4,38,39,40)/t27-,28-,29-,30-/m0/s1
Standard InCHIKey:	TVVXTCVKGUHNLI-KRCBVYEFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8019

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	120
0.1-0.2	784
0.2-0.3	3004
0.3-0.4	9460
0.4-0.5	6450
0.5-0.6	10110
0.6-0.7	767
0.7-0.8	164
0.8-0.85	20
0.85-0.9	11
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8875	NPC196243
High Similarity	0.8767	NPC48202
High Similarity	0.8742	NPC198254
High Similarity	0.8742	NPC274198
High Similarity	0.8625	NPC276506
High Similarity	0.8621	NPC267237
High Similarity	0.8608	NPC223207
High Similarity	0.8553	NPC304074
High Similarity	0.8553	NPC290755
High Similarity	0.8553	NPC471771

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Drug Structure

NPD8019 OpenBabel08211712032D 66 68 0 0 1 0 0 0 0 0999 V2000 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 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 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 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 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 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 12.1244 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3923 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 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 13.8564 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 53 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 4 10 1 0 0 0 0 4 21 2 0 0 0 0 5 11 2 0 0 0 0 5 21 1 0 0 0 0 6 12 1 0 0 0 0 6 22 2 0 0 0 0 7 13 2 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 23 2 0 0 0 0 9 15 2 0 0 0 0 9 23 1 0 0 0 0 10 24 2 0 0 0 0 11 24 1 0 0 0 0 12 25 2 0 0 0 0 13 25 1 0 0 0 0 14 26 2 0 0 0 0 15 26 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 31 1 0 0 0 0 20 41 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 3 1 6 0 0 0 27 32 1 0 0 0 0 27 37 1 0 0 0 0 28 17 1 1 0 0 0 28 33 1 0 0 0 0 28 44 1 0 0 0 0 29 18 1 6 0 0 0 29 34 1 0 0 0 0 29 43 1 0 0 0 0 30 19 1 1 0 0 0 30 35 1 0 0 0 0 30 42 1 0 0 0 0 31 42 2 3 0 0 0 31 48 1 0 0 0 0 32 43 2 3 0 0 0 32 49 1 0 0 0 0 33 41 2 3 0 0 0 33 50 1 0 0 0 0 34 44 2 3 0 0 0 34 51 1 0 0 0 0 35 52 2 0 0 0 0 35 53 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 36 40 1 0 0 0 0 37 54 1 0 0 0 0 37 55 1 0 0 0 0 38 56 1 0 0 0 0 39 57 1 0 0 0 0 39 58 1 0 0 0 0 40 59 1 0 0 0 0 45 60 1 0 0 0 0 46 61 1 0 0 0 0 47 62 1 0 0 0 0 48 63 1 0 0 0 0 49 64 1 0 0 0 0 50 65 1 0 0 0 0 51 66 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000860
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	192715
ChEBI
CAS Number

Drug Properties

Molecular Weight	734.34
ALogP	-4.1229
MLogP	3.55
XLogP	2.182
HDA	14
HBD	11
Rotatable Bonds	31
TPSA	305.27
RO5 Violation	3