NPASS drugs

Drug Information

Drug ID:	NPD8040
Drug Name:	Org-9616
Molecular Formula:	C36H61N2O4
Canonical SMILES:	CCCC(=O)O[C@@H]1[C@H](C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H](N1CCCCC1)[C@H](C2)OC(=O)C)[N+]1(C)CCCCC1
Standard InCHI:	InChI=1S/C36H61N2O4/c1-6-13-33(40)42-34-31(38(5)20-11-8-12-21-38)23-29-27-15-14-26-22-32(41-25(2)39)30(37-18-9-7-10-19-37)24-36(26,4)28(27)16-17-35(29,34)3/h26-32,34H,6-24H2,1-5H3/q+1/t26-,27+,28-,29-,30-,31-,32-,34+,35-,36-/m0/s1
Standard InCHIKey:	JKRUIPFBZRSBER-CVSMEZCZSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8040

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	102
0.1-0.2	1452
0.2-0.3	13358
0.3-0.4	8573
0.4-0.5	6089
0.5-0.6	1237
0.6-0.7	73
0.7-0.8	6
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.7395	NPC470594
Intermediate Similarity	0.7395	NPC470593
Intermediate Similarity	0.7248	NPC220111
Intermediate Similarity	0.72	NPC309249
Intermediate Similarity	0.7177	NPC476501
Intermediate Similarity	0.712	NPC476497
Remote Similarity	0.6916	NPC312637
Remote Similarity	0.685	NPC212106
Remote Similarity	0.6847	NPC292819
Remote Similarity	0.681	NPC83047

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Drug Structure

NPD8040 OpenBabel08211712032D 42 47 0 0 1 0 0 0 0 0999 V2000 1.1496 4.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2876 -4.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5558 -0.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5278 1.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0467 3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9065 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8036 -1.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1112 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 -0.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2347 0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 2.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 -2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 -2.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7039 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9054 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2129 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 -0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3172 1.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 -2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7027 -0.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 -0.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7098 -3.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5558 -2.4587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8519 -1.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7039 -0.9831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2585 -1.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7027 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2584 -2.4587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0460 1.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 0.4919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5558 -1.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1100 -0.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5536 0.4915 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8409 1.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1098 -2.9504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 1.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 25 1 0 0 0 0 5 38 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 35 1 0 0 0 0 18 37 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 22 32 1 0 0 0 0 23 29 1 0 0 0 0 24 36 1 0 0 0 0 25 39 2 0 0 0 0 25 41 1 0 0 0 0 26 36 1 6 0 0 0 27 15 1 1 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 36 1 6 0 0 0 29 35 1 6 0 0 0 30 24 1 6 0 0 0 30 32 1 0 0 0 0 30 37 1 0 0 0 0 31 23 1 6 0 0 0 31 34 1 0 0 0 0 31 38 1 0 0 0 0 32 41 1 1 0 0 0 33 40 2 0 0 0 0 33 42 1 0 0 0 0 34 35 1 1 0 0 0 34 42 1 0 0 0 0 35 3 1 6 0 0 0 36 4 1 6 0 0 0 M CHG 1 38 1 M END $$$$

External Identifiers

TTD	DIB001915
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	585.46
ALogP	-2.3194
MLogP	4.76
XLogP	7.599
HDA	5
HBD	0
Rotatable Bonds	13
TPSA	55.84
RO5 Violation	1