NPASS drugs

Drug Information

Drug ID:	NPD7784
Drug Name:
Molecular Formula:	C33H36N2O12
Canonical SMILES:	NCCCC[C@@H](C(=O)OC(COc1cccc2c1c(=O)cc(o2)C(=O)OCC)COc1cccc2c1c(=O)cc(o2)C(=O)OCC)N
Standard InCHI:	InChI=1S/C33H36N2O12/c1-3-41-32(39)27-15-21(36)29-23(10-7-12-25(29)46-27)43-17-19(45-31(38)20(35)9-5-6-14-34)18-44-24-11-8-13-26-30(24)22(37)16-28(47-26)33(40)42-4-2/h7-8,10-13,15-16,19-20H,3-6,9,14,17-18,34-35H2,1-2H3/t20-/m0/s1
Standard InCHIKey:	NGJJDHCBOKNREV-FQEVSTJZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7784

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	190
0.1-0.2	985
0.2-0.3	3102
0.3-0.4	7711
0.4-0.5	5362
0.5-0.6	5340
0.6-0.7	5991
0.7-0.8	2207
0.8-0.85	2
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	0.8095	NPC117478
Intermediate Similarity	0.8	NPC321478
Intermediate Similarity	0.7953	NPC473516
Intermediate Similarity	0.795	NPC474037
Intermediate Similarity	0.7892	NPC164299
Intermediate Similarity	0.7836	NPC104677
Intermediate Similarity	0.7812	NPC72452
Intermediate Similarity	0.7812	NPC61546
Intermediate Similarity	0.7799	NPC66705
Intermediate Similarity	0.7798	NPC295650

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Drug Structure

NPD7784 OpenBabel08211712032D 51 54 0 0 1 0 0 0 0 0999 V2000 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -5.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 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 -7.7942 -8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -10.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 2 0 0 0 0 13 26 2 0 0 0 0 14 34 1 0 0 0 0 15 21 1 0 0 0 0 15 27 2 0 0 0 0 16 22 1 0 0 0 0 16 28 2 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 9 1 1 0 0 0 20 31 1 0 0 0 0 20 35 1 0 0 0 0 21 29 1 0 0 0 0 21 36 2 0 0 0 0 22 30 1 0 0 0 0 22 37 2 0 0 0 0 23 29 2 0 0 0 0 23 43 1 0 0 0 0 24 30 2 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 25 46 1 0 0 0 0 26 30 1 0 0 0 0 26 47 1 0 0 0 0 27 32 1 0 0 0 0 27 46 1 0 0 0 0 28 33 1 0 0 0 0 28 47 1 0 0 0 0 31 38 2 0 0 0 0 31 45 1 0 0 0 0 32 39 2 0 0 0 0 32 41 1 0 0 0 0 33 40 2 0 0 0 0 33 42 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 35 51 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004471
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	196639
ChEBI
CAS Number

Drug Properties

Molecular Weight	652.23
ALogP	-3.4198
MLogP	3.55
XLogP	3.225
HDA	10
HBD	2
Rotatable Bonds	23
TPSA	202
RO5 Violation	1