NPASS drugs

Drug Information

Drug ID:	NPD7071
Drug Name:
Molecular Formula:	C28H34N2O4
Canonical SMILES:	C/C(=CCn1c(=O)c2cccc(c2[nH]c2c1cc(O)cc2O)O)/CC/C=C(/CCC=C(C)C)C
Standard InCHI:	InChI=1S/C28H34N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(33)27(23)29-26-22(28(30)34)12-7-13-24(26)32/h7-8,10,12-14,16-17,29,31-33H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+
Standard InCHIKey:	SALVHVNECODMJP-GNUCVDFRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7071

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	306
0.1-0.2	1962
0.2-0.3	9692
0.3-0.4	3094
0.4-0.5	12087
0.5-0.6	3355
0.6-0.7	360
0.7-0.8	34
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	0.7868	NPC170333
Intermediate Similarity	0.7647	NPC133156
Intermediate Similarity	0.7562	NPC316282
Intermediate Similarity	0.7488	NPC212123
Intermediate Similarity	0.7487	NPC92803
Intermediate Similarity	0.7487	NPC314659
Intermediate Similarity	0.7475	NPC18890
Intermediate Similarity	0.7465	NPC182853
Intermediate Similarity	0.7436	NPC197335
Intermediate Similarity	0.7399	NPC314702

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Drug Structure

NPD7071 OpenBabel08211711362D 38 40 0 0 0 0 0 0 0 0999 V2000 7.4221 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6002 2.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5343 3.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 2.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 2.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 1.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9693 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9115 3.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2229 3.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0448 2.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 -1.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -2.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 1.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6446 2.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 3.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 2.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -2.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.2470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -0.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1044 -3.7517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -3.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 0.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 -3.2219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 -0.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6677 -4.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -3.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 18 2 0 0 0 0 9 19 1 0 0 0 0 10 19 2 0 0 0 0 11 20 1 0 0 0 0 12 22 1 0 0 0 0 13 24 2 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 21 1 0 0 0 0 17 25 2 0 0 0 0 21 31 1 0 0 0 0 22 26 2 0 0 0 0 22 28 1 0 0 0 0 23 27 2 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 32 1 0 0 0 0 25 27 1 0 0 0 0 25 33 1 0 0 0 0 26 29 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 34 2 0 0 0 0 29 35 1 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC014898
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9868980
ChEBI
CAS Number

Drug Properties

Molecular Weight	462.25
ALogP	1.5961
MLogP	3.88
XLogP	6.007
HDA	3
HBD	4
Rotatable Bonds	15
TPSA	93.03
RO5 Violation	1