NPASS drugs

Drug Information

Drug ID:	NPD2180
Drug Name:	TRH; Protirelin
Molecular Formula:	C16H22N6O4
Canonical SMILES:	OC(=N)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)N=C([C@@H]1CCC(=N1)O)O
Standard InCHI:	InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1
Standard InCHIKey:	XNSAINXGIQZQOO-SRVKXCTJSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD2180

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	236
0.1-0.2	22759
0.2-0.3	3820
0.3-0.4	2374
0.4-0.5	1305
0.5-0.6	340
0.6-0.7	39
0.7-0.8	8
0.8-0.85	5
0.85-0.9	3
0.9-0.95	0
0.95-1	1

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	1.0	NPC60537
High Similarity	0.8767	NPC327477
High Similarity	0.8681	NPC286696
High Similarity	0.8552	NPC185903
Intermediate Similarity	0.8472	NPC237812
Intermediate Similarity	0.8472	NPC18223
Intermediate Similarity	0.8231	NPC210947
Intermediate Similarity	0.8125	NPC235501
Intermediate Similarity	0.8082	NPC126634
Intermediate Similarity	0.7847	NPC180462

Showing 1 to 10 of 121 entries

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Drug Structure

NPD2180 OpenBabel08211701392D 31 33 0 0 1 0 0 0 0 0999 V2000 4.5007 1.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0885 0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5497 1.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 -0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9886 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7862 -2.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 -1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8271 0.1865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5007 0.0586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8097 -0.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 -0.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1406 -1.6356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 -2.8739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3795 -2.0649 0.0000 N 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 1.7226 1.1810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5497 0.3676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -1.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7879 -1.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 2.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 -1.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 -2.5867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5987 -1.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 -1.4680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0969 -2.0515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2091 2.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 13 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 18 2 0 0 0 0 8 19 1 0 0 0 0 9 19 1 0 0 0 0 10 15 1 1 0 0 0 10 20 1 0 0 0 0 11 6 1 6 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 1 0 0 0 12 22 1 0 0 0 0 13 20 2 0 0 0 0 13 23 1 0 0 0 0 14 17 2 0 0 0 0 14 24 1 0 0 0 0 15 21 2 3 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 16 26 2 0 0 0 0 17 27 1 0 0 0 0 19 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09421
ChEMBL	CHEMBL1472
IUPHAR/BPS	2139
PharmaGKB
KEGG Drug	D00176
PubChem CID
ChEBI	35940
CAS Number	24305-27-9

Drug Properties

Molecular Weight	362.17
ALogP	-2.3333
MLogP	2.12
XLogP	-0.75
HDA	10
HBD	5
Rotatable Bonds	10
TPSA	158.25
RO5 Violation	0