NPASS drugs

Drug Information

Drug ID:	NPD7783
Drug Name:	Elsamitrucin
Molecular Formula:	C33H35NO13
Canonical SMILES:	CO[C@@H]1[C@@H](N)[C@H](O[C@@H]([C@@H]1O)C)O[C@H]1[C@@H](O[C@@H]([C@@H]([C@]1(C)O)O)C)Oc1cccc2c1c1oc(=O)c3c4c1c(c2O)c(=O)oc4ccc3C
Standard InCHI:	InChI=1S/C33H35NO13/c1-11-9-10-16-19-17(11)29(38)46-25-18-14(24(36)21(20(19)25)30(39)44-16)7-6-8-15(18)45-32-28(33(4,40)27(37)13(3)43-32)47-31-22(34)26(41-5)23(35)12(2)42-31/h6-10,12-13,22-23,26-28,31-32,35-37,40H,34H2,1-5H3/t12-,13-,22-,23+,26-,27+,28+,31-,32+,33+/m1/s1
Standard InCHIKey:	MGQRRMONVLMKJL-KWJIQSIXSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7783

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	248
0.1-0.2	1096
0.2-0.3	2750
0.3-0.4	6429
0.4-0.5	6332
0.5-0.6	4785
0.6-0.7	6276
0.7-0.8	2848
0.8-0.85	116
0.85-0.9	9
0.9-0.95	1
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	0.9037	NPC241847
High Similarity	0.8854	NPC316412
High Similarity	0.8854	NPC315351
High Similarity	0.8763	NPC314738
High Similarity	0.8763	NPC109403
High Similarity	0.8763	NPC261012
High Similarity	0.8614	NPC315253
High Similarity	0.8526	NPC245059
High Similarity	0.8526	NPC84494
High Similarity	0.851	NPC252156

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Drug Structure

NPD7783 OpenBabel08211712032D 53 59 0 0 1 0 0 0 0 0999 V2000 -1.5915 -5.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1199 -2.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7908 1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 -1.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3621 -5.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4609 0.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2737 -0.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6315 -0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2245 -5.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0484 -5.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4106 -5.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 -2.7682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8074 0.4853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2571 -0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6148 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0526 -4.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 -4.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4276 -1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2330 -3.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2373 -2.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0611 -2.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6976 -3.7388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3290 -3.7101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0654 -1.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4233 -2.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 -4.1954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6314 0.0287 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8405 -1.3985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6065 -3.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8694 -2.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 -2.7969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0166 -0.9419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6479 -0.9132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8902 -4.2241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -4.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8766 -1.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 0.5140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 -4.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6877 -2.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5898 -0.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5382 -5.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4885 -2.3116 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 -4.8652 -3.8298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7908 -1.4272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 -2.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 -2.3403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0663 -3.7675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 -5.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9604 -3.6814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5692 -1.6304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 0.0574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 -1.7040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 2 1 6 0 0 0 12 23 1 0 0 0 0 12 42 1 0 0 0 0 13 3 1 6 0 0 0 13 27 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 24 2 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 16 19 2 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 25 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 30 1 0 0 0 0 22 26 1 0 0 0 0 22 31 1 0 0 0 0 22 34 1 1 0 0 0 23 26 1 0 0 0 0 23 35 1 6 0 0 0 24 36 1 0 0 0 0 25 46 1 0 0 0 0 26 41 1 6 0 0 0 27 33 1 6 0 0 0 27 37 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 1 0 0 0 28 47 1 0 0 0 0 29 38 2 0 0 0 0 29 46 1 0 0 0 0 30 39 2 0 0 0 0 30 44 1 0 0 0 0 31 42 1 0 0 0 0 31 47 1 1 0 0 0 32 43 1 0 0 0 0 32 45 1 6 0 0 0 33 4 1 1 0 0 0 33 40 1 0 0 0 0 34 48 1 0 0 0 0 34 49 1 0 0 0 0 35 50 1 0 0 0 0 36 51 1 0 0 0 0 37 52 1 0 0 0 0 40 53 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB05129
ChEMBL	CHEMBL2106409
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number	97068-30-9

Drug Properties

Molecular Weight	653.21
ALogP	-2.6307
MLogP	3.55
XLogP	1.703
HDA	10
HBD	5
Rotatable Bonds	15
TPSA	205.69
RO5 Violation	0