NPASS drugs

Drug Information

Drug ID:	NPD5130
Drug Name:	Zicronapine
Molecular Formula:	C22H27ClN2
Canonical SMILES:	Clc1ccc2c(c1)[C@@H](C[C@H]2c1ccccc1)N1CCN(C(C1)(C)C)C
Standard InCHI:	InChI=1S/C22H27ClN2/c1-22(2)15-25(12-11-24(22)3)21-14-19(16-7-5-4-6-8-16)18-10-9-17(23)13-20(18)21/h4-10,13,19,21H,11-12,14-15H2,1-3H3/t19-,21+/m0/s1
Standard InCHIKey:	BYPMJBXPNZMNQD-PZJWPPBQSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5130

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	462
0.1-0.2	2424
0.2-0.3	10819
0.3-0.4	13425
0.4-0.5	3229
0.5-0.6	493
0.6-0.7	31
0.7-0.8	7
0.8-0.85	0
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	0.7798	NPC470926
Intermediate Similarity	0.7661	NPC320656
Intermediate Similarity	0.7311	NPC474695
Intermediate Similarity	0.7281	NPC329430
Intermediate Similarity	0.7203	NPC239854
Intermediate Similarity	0.708	NPC313352
Intermediate Similarity	0.7064	NPC104070
Remote Similarity	0.6833	NPC474582
Remote Similarity	0.6692	NPC475915
Remote Similarity	0.6639	NPC291610
Remote Similarity	0.6613	NPC474559
Remote Similarity	0.6587	NPC77294
Remote Similarity	0.6579	NPC258046
Remote Similarity	0.6471	NPC322040
Remote Similarity	0.646	NPC119677
Remote Similarity	0.6429	NPC231986
Remote Similarity	0.6422	NPC271642
Remote Similarity	0.6404	NPC169016
Remote Similarity	0.6349	NPC473418
Remote Similarity	0.633	NPC98976
Remote Similarity	0.6327	NPC32002
Remote Similarity	0.6327	NPC315348
Remote Similarity	0.6324	NPC314192
Remote Similarity	0.632	NPC471310
Remote Similarity	0.6288	NPC246904
Remote Similarity	0.6276	NPC325599
Remote Similarity	0.6259	NPC79698
Remote Similarity	0.6224	NPC473962
Remote Similarity	0.6222	NPC264580
Remote Similarity	0.6148	NPC192209
Remote Similarity	0.6121	NPC133162
Remote Similarity	0.6119	NPC473573
Remote Similarity	0.6074	NPC313673
Remote Similarity	0.6056	NPC478079
Remote Similarity	0.6045	NPC113099
Remote Similarity	0.6042	NPC126458
Remote Similarity	0.6018	NPC12857
Remote Similarity	0.6014	NPC316906
Remote Similarity	0.5969	NPC167336
Remote Similarity	0.5966	NPC60408
Remote Similarity	0.5929	NPC325662
Remote Similarity	0.5929	NPC98269
Remote Similarity	0.5899	NPC317564
Remote Similarity	0.5879	NPC116961
Remote Similarity	0.5852	NPC187036
Remote Similarity	0.5852	NPC296163
Remote Similarity	0.5818	NPC263385
Remote Similarity	0.5809	NPC471318
Remote Similarity	0.5793	NPC40488
Remote Similarity	0.5789	NPC292758
Remote Similarity	0.5789	NPC65855
Remote Similarity	0.5769	NPC469974
Remote Similarity	0.5764	NPC252794
Remote Similarity	0.576	NPC108339
Remote Similarity	0.5741	NPC477591
Remote Similarity	0.5739	NPC255345
Remote Similarity	0.5714	NPC1901
Remote Similarity	0.5714	NPC471319
Remote Similarity	0.5714	NPC471320
Remote Similarity	0.5704	NPC109151
Remote Similarity	0.5702	NPC139658
Remote Similarity	0.5702	NPC305602
Remote Similarity	0.5702	NPC17497
Remote Similarity	0.5683	NPC313449
Remote Similarity	0.568	NPC469330
Remote Similarity	0.5664	NPC122327
Remote Similarity	0.5664	NPC112609
Remote Similarity	0.5664	NPC113000
Remote Similarity	0.5652	NPC288232
Remote Similarity	0.5652	NPC290638
Remote Similarity	0.5639	NPC79618
Remote Similarity	0.5639	NPC434
Remote Similarity	0.5617	NPC476464
Remote Similarity	0.5616	NPC469949
Remote Similarity	0.5612	NPC470544

Drug Structure

NPD5130 OpenBabel08211706322D 25 28 0 0 1 0 0 0 0 0999 V2000 -0.5068 -1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3022 -1.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1643 1.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1643 0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2983 2.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2983 0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4323 1.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8218 -2.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1308 -1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1745 -2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6527 0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4323 0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 -2.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5662 0.0228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4836 -1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 -0.3136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 -3.8249 0.0000 Cl 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 1.9890 -0.2091 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 24 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 16 2 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 15 22 1 0 0 0 0 15 25 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 16 1 1 0 0 0 20 21 1 0 0 0 0 21 14 1 6 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003136
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11465618
ChEBI
CAS Number

Drug Properties

Molecular Weight	354.19
ALogP	1.5762
MLogP	3.55
XLogP	6.601
HDA	2
HBD	0
Rotatable Bonds	6
TPSA	6.48
RO5 Violation	1