NPASS drugs

Drug Information

Drug ID:	NPD8014
Drug Name:
Molecular Formula:	C36H45ClN2O8
Canonical SMILES:	COc1ccc(cc1Cl)C[C@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)C(CN=C1O)(C)C)CC(C)C)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C
Standard InCHI:	InChI=1S/C36H45ClN2O8/c1-21(2)17-29-34(42)45-27(22(3)31-32(47-31)24-11-8-7-9-12-24)13-10-14-30(40)39-26(19-23-15-16-28(44-6)25(37)18-23)33(41)38-20-36(4,5)35(43)46-29/h7-12,14-16,18,21-22,26-27,29,31-32H,13,17,19-20H2,1-6H3,(H,38,41)(H,39,40)/b14-10+/t22-,26+,27-,29-,31+,32+/m0/s1
Standard InCHIKey:	LSXOBYNBRKOTIQ-RQUBOUMQSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8014

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	159
0.1-0.2	885
0.2-0.3	2835
0.3-0.4	8832
0.4-0.5	4950
0.5-0.6	12196
0.6-0.7	996
0.7-0.8	25
0.8-0.85	0
0.85-0.9	3
0.9-0.95	1
0.95-1	8

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	0.9938	NPC134413
High Similarity	0.9938	NPC271958
High Similarity	0.9938	NPC45112
High Similarity	0.9938	NPC263507
High Similarity	0.9695	NPC86678
High Similarity	0.9568	NPC227778
High Similarity	0.9503	NPC269383
High Similarity	0.9503	NPC151030
High Similarity	0.9268	NPC49315
High Similarity	0.8944	NPC212699

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Drug Structure

NPD8014 OpenBabel08211712032D 49 52 0 0 1 0 0 0 0 0999 V2000 2.3046 1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5763 1.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 -5.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5832 1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6024 1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1849 -6.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9277 -5.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9931 -4.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0308 -5.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 -4.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1617 -3.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1994 -5.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 -4.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5804 -4.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9019 -5.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5386 -0.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2206 -3.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9183 -2.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8478 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 0.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5386 -4.1104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2398 -3.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2648 -4.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5420 -4.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9375 -2.6310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7071 -3.5549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8827 -5.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -0.7071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8478 -4.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4354 -3.6681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4333 -3.7336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9375 -1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 -1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5228 -5.1101 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5549 -0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5549 -3.5549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 -5.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9183 -1.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0706 -1.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2041 -6.6138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 -2.6310 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 2.9910 -2.8367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 -5.9903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5777 -2.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 4 36 1 0 0 0 0 5 36 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 24 2 0 0 0 0 12 24 1 0 0 0 0 13 27 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 28 1 0 0 0 0 17 21 1 0 0 0 0 18 23 2 0 0 0 0 18 25 1 0 0 0 0 19 23 1 0 0 0 0 20 36 1 0 0 0 0 20 38 1 0 0 0 0 22 3 1 1 0 0 0 25 28 2 0 0 0 0 25 37 1 0 0 0 0 26 19 1 6 0 0 0 26 33 1 0 0 0 0 26 39 1 0 0 0 0 27 22 1 6 0 0 0 27 45 1 0 0 0 0 28 44 1 0 0 0 0 29 17 1 1 0 0 0 29 34 1 0 0 0 0 29 46 1 0 0 0 0 30 39 2 3 0 0 0 30 40 1 0 0 0 0 31 22 1 1 0 0 0 31 32 1 0 0 0 0 31 47 1 0 0 0 0 32 24 1 6 0 0 0 32 47 1 0 0 0 0 33 38 2 3 0 0 0 33 41 1 0 0 0 0 34 42 2 0 0 0 0 34 45 1 0 0 0 0 35 36 1 0 0 0 0 35 43 2 0 0 0 0 35 46 1 0 0 0 0 40 48 1 0 0 0 0 41 49 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011071
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	668.29
ALogP	2.0702
MLogP	4.21
XLogP	7.386
HDA	9
HBD	2
Rotatable Bonds	17
TPSA	139.54
RO5 Violation	1