NPASS drugs

Drug Information

Drug ID:	NPD1388
Drug Name:	Cipralisant Maleate
Molecular Formula:	C14H20N2.C4H4O4
Canonical SMILES:	CC(CCC#C[C@@H]1C[C@H]1c1[nH]cnc1)(C)C.OC(=O)/C=CC(=O)O
Standard InCHI:	InChI=1S/C14H20N2.C4H4O4/c1-14(2,3)7-5-4-6-11-8-12(11)13-9-15-10-16-13;5-3(6)1-2-4(7)8/h9-12H,5,7-8H2,1-3H3,(H,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,12-;/m1./s1
Standard InCHIKey:	QIQWRCNAPQJQLL-COALEZEGSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1388

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	731
0.1-0.2	23894
0.2-0.3	3488
0.3-0.4	1710
0.4-0.5	853
0.5-0.6	181
0.6-0.7	23
0.7-0.8	8
0.8-0.85	2
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

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8034	NPC155498
Intermediate Similarity	0.8017	NPC111132
Intermediate Similarity	0.7719	NPC9639
Intermediate Similarity	0.7581	NPC327613
Intermediate Similarity	0.7542	NPC326248
Intermediate Similarity	0.7542	NPC187191
Intermediate Similarity	0.7424	NPC180462
Intermediate Similarity	0.7333	NPC25465
Intermediate Similarity	0.7206	NPC235501
Intermediate Similarity	0.7042	NPC286696
Remote Similarity	0.695	NPC237812
Remote Similarity	0.695	NPC18223
Remote Similarity	0.6923	NPC185903
Remote Similarity	0.6867	NPC282531
Remote Similarity	0.6803	NPC327477
Remote Similarity	0.6765	NPC15566
Remote Similarity	0.664	NPC273327
Remote Similarity	0.6622	NPC174020
Remote Similarity	0.6621	NPC210947
Remote Similarity	0.6599	NPC8590
Remote Similarity	0.6573	NPC126634
Remote Similarity	0.6485	NPC477119
Remote Similarity	0.6452	NPC60537
Remote Similarity	0.6352	NPC300238
Remote Similarity	0.6261	NPC237936
Remote Similarity	0.6257	NPC477118
Remote Similarity	0.625	NPC68938
Remote Similarity	0.6221	NPC477120
Remote Similarity	0.619	NPC470140
Remote Similarity	0.6181	NPC243319
Remote Similarity	0.6174	NPC470139
Remote Similarity	0.6144	NPC197068
Remote Similarity	0.6027	NPC470138
Remote Similarity	0.5962	NPC244700
Remote Similarity	0.5955	NPC313504
Remote Similarity	0.5952	NPC51000
Remote Similarity	0.5921	NPC216159
Remote Similarity	0.5915	NPC470204
Remote Similarity	0.5879	NPC470203
Remote Similarity	0.5855	NPC296437
Remote Similarity	0.5849	NPC114209
Remote Similarity	0.5817	NPC470266
Remote Similarity	0.5806	NPC217656
Remote Similarity	0.5789	NPC476099
Remote Similarity	0.5778	NPC201900
Remote Similarity	0.5772	NPC190949
Remote Similarity	0.5742	NPC476433
Remote Similarity	0.5742	NPC476528
Remote Similarity	0.5726	NPC277608
Remote Similarity	0.5725	NPC293163
Remote Similarity	0.5705	NPC476522
Remote Similarity	0.5705	NPC476520
Remote Similarity	0.5705	NPC476013
Remote Similarity	0.5705	NPC474986
Remote Similarity	0.5698	NPC317054
Remote Similarity	0.5696	NPC42483
Remote Similarity	0.5683	NPC313547
Remote Similarity	0.5669	NPC476521
Remote Similarity	0.5629	NPC122141
Remote Similarity	0.56	NPC262236

Drug Structure

NPD1388 OpenBabel08211700192D 27 27 0 0 1 0 0 0 0 0999 V2000 3.4049 -6.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9049 -4.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -4.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 -3.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4049 -4.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 -5.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9049 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9049 -1.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0388 -1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0388 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9049 -5.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 -2.1180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0029 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8690 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1369 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7350 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1369 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2709 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6010 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7350 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 -3.0691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4049 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8690 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 3 0 0 0 0 5 7 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 6 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 13 16 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 22 26 1 0 0 0 0 24 27 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	216.16
ALogP	1.573
MLogP	2.78
XLogP	3.956
HDA	2
HBD	1
Rotatable Bonds	6
TPSA	28.68
RO5 Violation	0