NPASS drugs

Drug Information

Drug ID:	NPD4668
Drug Name:	E-6201
Molecular Formula:	C21H27NO6
Canonical SMILES:	CCNc1cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C[C@H]([C@@H](OC(=O)c2c(c1)O)C)C
Standard InCHI:	InChI=1S/C21H27NO6/c1-4-22-15-10-14-6-5-7-16(23)20(26)17(24)9-8-12(2)13(3)28-21(27)19(14)18(25)11-15/h5-6,8-13,16,20,22-23,25-26H,4,7H2,1-3H3/b6-5+,9-8-/t12-,13+,16+,20+/m1/s1
Standard InCHIKey:	MWUFVYLAWAXDHQ-HMNLTAHHSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4668

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	195
0.1-0.2	1011
0.2-0.3	3656
0.3-0.4	8304
0.4-0.5	4956
0.5-0.6	11455
0.6-0.7	1273
0.7-0.8	40
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	0.7772	NPC474059
Intermediate Similarity	0.773	NPC471778
Intermediate Similarity	0.7569	NPC313720
Intermediate Similarity	0.7569	NPC17160
Intermediate Similarity	0.7562	NPC232600
Intermediate Similarity	0.7543	NPC301702
Intermediate Similarity	0.7487	NPC470971
Intermediate Similarity	0.7407	NPC474814
Intermediate Similarity	0.7407	NPC112336
Intermediate Similarity	0.7366	NPC199737

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Drug Structure

NPD4668 OpenBabel08211705262D 32 33 0 0 1 0 0 0 0 0999 V2000 -4.6798 -4.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3837 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8138 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 -3.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -4.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 -1.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0817 -3.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 -1.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9749 0.2225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2157 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 -4.0489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1656 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0817 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 -1.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 -3.4254 0.0000 C 0 0 1 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 -3.8138 -3.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3837 -4.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1405 -2.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0817 -0.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 -4.0489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 -0.0000 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 -4.6798 -2.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 -5.0246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 0.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 -3.6836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 2 1 6 0 0 0 12 13 1 0 0 0 0 13 3 1 1 0 0 0 13 28 1 0 0 0 0 14 19 1 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 1 0 0 0 17 20 1 0 0 0 0 17 24 2 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 20 26 1 1 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003524
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10172827
ChEBI
CAS Number

Drug Properties

Molecular Weight	389.18
ALogP	-0.7922
MLogP	3
XLogP	2.754
HDA	6
HBD	4
Rotatable Bonds	8
TPSA	116.09
RO5 Violation	0