NPASS drugs

Drug Information

Drug ID:	NPD5211
Drug Name:	Prednylidene
Molecular Formula:	C22H28O5
Canonical SMILES:	OCC(=O)[C@@]1(O)C(=C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
Standard InCHI:	InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,15-17,19,23,25,27H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17-,19+,20-,21-,22-/m0/s1
Standard InCHIKey:	WSVOMANDJDYYEY-CWNVBEKCSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5211

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	140
0.1-0.2	801
0.2-0.3	2948
0.3-0.4	5996
0.4-0.5	9585
0.5-0.6	4721
0.6-0.7	4342
0.7-0.8	2054
0.8-0.85	233
0.85-0.9	60
0.9-0.95	8
0.95-1	2

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	0.9787	NPC144956
High Similarity	0.9574	NPC18509
High Similarity	0.9286	NPC311612
High Similarity	0.9208	NPC214644
High Similarity	0.92	NPC185
High Similarity	0.92	NPC44063
High Similarity	0.9184	NPC87351
High Similarity	0.9043	NPC168027
High Similarity	0.9043	NPC185936
High Similarity	0.902	NPC2766

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Drug Structure

NPD5211 OpenBabel08211706322D 30 33 0 0 1 0 0 0 0 0999 V2000 -1.7176 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 -0.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 0.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5329 -3.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 -2.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 -1.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2197 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 -1.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2203 -3.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 1.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 -2.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0635 -2.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 -1.9479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8444 -1.4609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5321 -0.4865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 -1.4604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3765 -1.9475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8441 -0.4870 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 1.6491 0.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9384 -3.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 1.6247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 0.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5749 0.9245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 0.9746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -0.2372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 21 1 0 0 0 0 11 18 1 0 0 0 0 11 23 1 0 0 0 0 12 22 1 0 0 0 0 13 20 1 0 0 0 0 14 24 2 0 0 0 0 15 5 1 1 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 6 0 0 0 17 19 1 0 0 0 0 17 25 1 6 0 0 0 18 26 2 0 0 0 0 19 20 1 6 0 0 0 20 2 1 6 0 0 0 21 22 1 1 0 0 0 22 18 1 6 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	372.19
ALogP	-0.5358
MLogP	3.33
XLogP	0.767
HDA	5
HBD	3
Rotatable Bonds	7
TPSA	94.83
RO5 Violation	0