NPASS drugs

Drug Information

Drug ID:	NPD5483
Drug Name:
Molecular Formula:	C23H22N2O4
Canonical SMILES:	COCc1c(ncc2c1c1cc(OCc3ccccc3)ccc1[nH]2)C(=O)OCC
Standard InCHI:	InChI=1S/C23H22N2O4/c1-3-28-23(26)22-18(14-27-2)21-17-11-16(29-13-15-7-5-4-6-8-15)9-10-19(17)25-20(21)12-24-22/h4-12,25H,3,13-14H2,1-2H3
Standard InCHIKey:	ALBKMJDFBZVHAK-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5483

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	354
0.1-0.2	2244
0.2-0.3	9671
0.3-0.4	3764
0.4-0.5	11148
0.5-0.6	1965
0.6-0.7	1215
0.7-0.8	491
0.8-0.85	32
0.85-0.9	6
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
High Similarity	0.8789	NPC260434
High Similarity	0.8657	NPC118940
High Similarity	0.8596	NPC15801
High Similarity	0.8565	NPC148889
High Similarity	0.8542	NPC152620
High Similarity	0.8523	NPC53534
Intermediate Similarity	0.8438	NPC122436
Intermediate Similarity	0.8398	NPC101350
Intermediate Similarity	0.8394	NPC123839
Intermediate Similarity	0.8364	NPC476287

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Drug Structure

NPD5483 OpenBabel08211708292D 30 33 0 0 0 0 0 0 0 0999 V2000 -3.3859 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 3.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5393 1.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2415 2.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8438 1.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6672 3.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8716 1.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6950 3.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0805 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2343 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 -0.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3251 2.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 2.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2972 2.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0807 0.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3872 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3870 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6935 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8462 1.4670 0.0000 C 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 2.5404 -0.4893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8461 2.4445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1305 2.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6928 0.9784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9273 1.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 -1.4893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 19 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 20 2 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 26 2 0 0 0 0 23 28 1 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC011521
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	121926
ChEBI
CAS Number

Drug Properties

Molecular Weight	390.16
ALogP	-0.3415
MLogP	3.33
XLogP	4.592
HDA	5
HBD	1
Rotatable Bonds	10
TPSA	73.44
RO5 Violation	0