NPASS drugs

Drug Information

Drug ID:	NPD1758
Drug Name:	Salcaprozate Sodium
Molecular Formula:	C15H21NO4.Na
Canonical SMILES:	OC(=O)CCCCCCCN=C(c1ccccc1[O-])O.[Na+]
Standard InCHI:	InChI=1S/C15H21NO4.Na/c17-13-9-6-5-8-12(13)15(20)16-11-7-3-1-2-4-10-14(18)19;/h5-6,8-9,17H,1-4,7,10-11H2,(H,16,20)(H,18,19);/q;+1/p-1
Standard InCHIKey:	UOENJXXSKABLJL-UHFFFAOYSA-M
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1758

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	90
0.1-0.2	576
0.2-0.3	2622
0.3-0.4	8333
0.4-0.5	5642
0.5-0.6	10227
0.6-0.7	3138
0.7-0.8	249
0.8-0.85	12
0.85-0.9	1
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	0.8929	NPC227553
Intermediate Similarity	0.8487	NPC319950
Intermediate Similarity	0.8279	NPC27581
Intermediate Similarity	0.8279	NPC142577
Intermediate Similarity	0.8276	NPC163674
Intermediate Similarity	0.824	NPC476353
Intermediate Similarity	0.8175	NPC296712
Intermediate Similarity	0.8136	NPC309808
Intermediate Similarity	0.813	NPC474862
Intermediate Similarity	0.811	NPC478147

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Drug Structure

NPD1758 OpenBabel08211701082D 23 22 0 0 0 0 0 0 0 0999 V2000 1.3660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0119 -2.2167 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 6.5622 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 2 3 0 0 0 15 20 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 M CHG 2 17 -1 21 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	278.14
ALogP	-2.7333
MLogP	2.56
XLogP	3.67
HDA	4
HBD	2
Rotatable Bonds	12
TPSA	92.95
RO5 Violation	0