NPASS drugs

Drug Information

Drug ID:	NPD6784
Drug Name:
Molecular Formula:	C27H30Cl2O6
Canonical SMILES:	ClCC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1(C2CCC2=CC(=O)C=C[C@]12C)Cl
Standard InCHI:	InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18?,19+,21+,24+,25+,26+,27+/m1/s1
Standard InCHIKey:	WOFMFGQZHJDGCX-GMAXYDNZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6784

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	293
0.1-0.2	1261
0.2-0.3	2221
0.3-0.4	4603
0.4-0.5	8704
0.5-0.6	6728
0.6-0.7	6529
0.7-0.8	536
0.8-0.85	15
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	0.8256	NPC472823
Intermediate Similarity	0.8229	NPC475779
Intermediate Similarity	0.8176	NPC246164
Intermediate Similarity	0.8114	NPC283209
Intermediate Similarity	0.8092	NPC304692
Intermediate Similarity	0.8092	NPC194499
Intermediate Similarity	0.807	NPC294511
Intermediate Similarity	0.807	NPC121615
Intermediate Similarity	0.8068	NPC261184
Intermediate Similarity	0.8059	NPC228842

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Drug Structure

NPD6784 OpenBabel08211710072D 36 40 0 0 1 0 0 0 0 0999 V2000 0.8358 1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 -2.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 -0.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 1.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1722 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0357 -0.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2284 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0352 -3.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2282 -2.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 1.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8073 1.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8426 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8073 -1.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 -1.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 0.9311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0357 -1.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8424 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4212 -0.4664 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6140 -0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2695 0.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6145 -1.8643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8065 -0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 -0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2285 -1.8646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8072 -0.4661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4212 -1.3985 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 -0.2723 -1.6642 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 -3.3165 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6788 -3.2789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6145 -2.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -0.1773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 -1.0207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1803 0.3196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8064 0.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 -3.2616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 24 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 21 1 0 0 0 0 13 25 1 0 0 0 0 14 22 1 0 0 0 0 14 28 1 0 0 0 0 15 27 1 1 0 0 0 16 24 1 0 0 0 0 17 30 2 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 25 1 6 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 21 26 1 6 0 0 0 21 31 1 0 0 0 0 22 32 2 0 0 0 0 23 33 2 0 0 0 0 23 35 1 0 0 0 0 24 26 1 1 0 0 0 25 27 1 1 0 0 0 26 29 1 1 0 0 0 27 22 1 6 0 0 0 27 35 1 0 0 0 0 31 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003835
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71301227
ChEBI
CAS Number

Drug Properties

Molecular Weight	520.14
ALogP	0.7403
MLogP	3.55
XLogP	3.583
HDA	5
HBD	1
Rotatable Bonds	11
TPSA	93.81
RO5 Violation	0