NPASS drugs

Drug Information

Drug ID:	NPD2565
Drug Name:	Sdx-101
Molecular Formula:	C17H21NO3
Canonical SMILES:	CC[C@@]1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O
Standard InCHI:	InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/t17-/m1/s1
Standard InCHIKey:	NNYBQONXHNTVIJ-QGZVFWFLSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2565

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	196
0.1-0.2	998
0.2-0.3	3956
0.3-0.4	9097
0.4-0.5	12680
0.5-0.6	2292
0.6-0.7	1280
0.7-0.8	384
0.8-0.85	7
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	0.8258	NPC84347
Intermediate Similarity	0.8254	NPC214428
Intermediate Similarity	0.8098	NPC160381
Intermediate Similarity	0.809	NPC312645
Intermediate Similarity	0.8075	NPC55493
Intermediate Similarity	0.8041	NPC277350
Intermediate Similarity	0.801	NPC241024
Intermediate Similarity	0.794	NPC89508
Intermediate Similarity	0.7889	NPC475778
Intermediate Similarity	0.7879	NPC234999

Showing 1 to 10 of 200 entries

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Drug Structure

NPD2565 OpenBabel08211702172D 23 25 0 0 1 0 0 0 0 0999 V2000 -5.1511 1.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8048 1.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2021 1.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0428 -0.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0426 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2027 -1.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8405 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2023 0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3619 -0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 -0.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 1.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3618 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8401 0.4853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5215 0.4857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 2.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 2.5055 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 -2.5211 1.4857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5808 3.4703 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 11 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 4 1 6 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 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	287.15
ALogP	-0.727
MLogP	2.89
XLogP	3.204
HDA	4
HBD	2
Rotatable Bonds	7
TPSA	62.32
RO5 Violation	0