NPASS drugs

Drug Information

Drug ID:	NPD7336
Drug Name:	Patidegib
Molecular Formula:	C29H48N2O3S
Canonical SMILES:	C[C@@H]1CN[C@H]2[C@H](C1)O[C@@]1([C@@H]2C)CC[C@@H]2C(=C(C1)C)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)NS(=O)(=O)C
Standard InCHI:	InChI=1S/C29H48N2O3S/c1-17-12-26-27(30-16-17)19(3)29(34-26)11-9-22-23-7-6-20-13-21(31-35(5,32)33)8-10-28(20,4)25(23)14-24(22)18(2)15-29/h17,19-23,25-27,30-31H,6-16H2,1-5H3/t17-,19+,20+,21+,22-,23-,25-,26-,27+,28-,29-/m0/s1
Standard InCHIKey:	HZLFFNCLTRVYJG-GNVCQSRGSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7336

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	74
0.1-0.2	828
0.2-0.3	11679
0.3-0.4	10868
0.4-0.5	6840
0.5-0.6	514
0.6-0.7	73
0.7-0.8	14
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	0.7563	NPC304646
Intermediate Similarity	0.7563	NPC28280
Intermediate Similarity	0.7521	NPC474459
Intermediate Similarity	0.7458	NPC474452
Intermediate Similarity	0.7436	NPC472313
Intermediate Similarity	0.7373	NPC79238
Intermediate Similarity	0.7203	NPC147835
Intermediate Similarity	0.7203	NPC253645
Intermediate Similarity	0.7203	NPC85001
Intermediate Similarity	0.7203	NPC95920
Intermediate Similarity	0.72	NPC478138
Intermediate Similarity	0.713	NPC176012
Intermediate Similarity	0.708	NPC474164
Intermediate Similarity	0.7	NPC84171
Remote Similarity	0.6977	NPC317654
Remote Similarity	0.6977	NPC96010
Remote Similarity	0.6949	NPC195841
Remote Similarity	0.6949	NPC233256
Remote Similarity	0.6949	NPC86906
Remote Similarity	0.6923	NPC478136
Remote Similarity	0.6909	NPC323156
Remote Similarity	0.6842	NPC289140
Remote Similarity	0.6818	NPC478139
Remote Similarity	0.6752	NPC118275
Remote Similarity	0.6723	NPC212874
Remote Similarity	0.6697	NPC75810
Remote Similarity	0.6581	NPC91604
Remote Similarity	0.6569	NPC297058
Remote Similarity	0.6557	NPC159367
Remote Similarity	0.6552	NPC476903
Remote Similarity	0.6525	NPC239768
Remote Similarity	0.6525	NPC135799
Remote Similarity	0.6525	NPC128698
Remote Similarity	0.6481	NPC329782
Remote Similarity	0.6475	NPC46981
Remote Similarity	0.6466	NPC155985
Remote Similarity	0.6446	NPC475239
Remote Similarity	0.6429	NPC478137
Remote Similarity	0.6422	NPC472312
Remote Similarity	0.6389	NPC12035
Remote Similarity	0.6364	NPC241879
Remote Similarity	0.633	NPC152039
Remote Similarity	0.633	NPC118329
Remote Similarity	0.6328	NPC470538
Remote Similarity	0.6325	NPC311164
Remote Similarity	0.6325	NPC272732
Remote Similarity	0.632	NPC72753
Remote Similarity	0.6316	NPC296686
Remote Similarity	0.6308	NPC35037
Remote Similarity	0.6293	NPC93027
Remote Similarity	0.6283	NPC21035
Remote Similarity	0.627	NPC66862
Remote Similarity	0.6218	NPC473537
Remote Similarity	0.621	NPC25340
Remote Similarity	0.6198	NPC475518
Remote Similarity	0.6186	NPC119225
Remote Similarity	0.6186	NPC25033
Remote Similarity	0.6186	NPC471635
Remote Similarity	0.6186	NPC470382
Remote Similarity	0.6186	NPC476261
Remote Similarity	0.6167	NPC252564
Remote Similarity	0.6167	NPC475249
Remote Similarity	0.6159	NPC25455
Remote Similarity	0.6159	NPC15249
Remote Similarity	0.6148	NPC471083
Remote Similarity	0.6148	NPC237286
Remote Similarity	0.6148	NPC50815
Remote Similarity	0.6116	NPC201712
Remote Similarity	0.6116	NPC275686
Remote Similarity	0.6115	NPC122819
Remote Similarity	0.6098	NPC474583
Remote Similarity	0.6094	NPC56796
Remote Similarity	0.6094	NPC124358
Remote Similarity	0.6094	NPC469968
Remote Similarity	0.6094	NPC80834
Remote Similarity	0.6083	NPC140300
Remote Similarity	0.608	NPC244982
Remote Similarity	0.608	NPC476756
Remote Similarity	0.6071	NPC150057
Remote Similarity	0.6071	NPC147753
Remote Similarity	0.6048	NPC119329
Remote Similarity	0.6048	NPC477001
Remote Similarity	0.6048	NPC477000
Remote Similarity	0.6043	NPC40488
Remote Similarity	0.6016	NPC247060
Remote Similarity	0.6	NPC55462
Remote Similarity	0.6	NPC211322
Remote Similarity	0.5972	NPC478140
Remote Similarity	0.5969	NPC476498
Remote Similarity	0.5968	NPC90538
Remote Similarity	0.5968	NPC98765
Remote Similarity	0.5954	NPC476955
Remote Similarity	0.595	NPC240650
Remote Similarity	0.5938	NPC287764
Remote Similarity	0.5938	NPC63511
Remote Similarity	0.5929	NPC171639
Remote Similarity	0.5926	NPC477002
Remote Similarity	0.592	NPC87919
Remote Similarity	0.5917	NPC174117
Remote Similarity	0.5903	NPC287885
Remote Similarity	0.5893	NPC474122
Remote Similarity	0.5878	NPC476499
Remote Similarity	0.5873	NPC36497
Remote Similarity	0.5872	NPC7214
Remote Similarity	0.587	NPC280903
Remote Similarity	0.5862	NPC43308
Remote Similarity	0.5826	NPC24733
Remote Similarity	0.5814	NPC472359
Remote Similarity	0.5806	NPC474348
Remote Similarity	0.5797	NPC48886
Remote Similarity	0.5797	NPC265275
Remote Similarity	0.5797	NPC94881
Remote Similarity	0.5794	NPC470596
Remote Similarity	0.5781	NPC470595
Remote Similarity	0.576	NPC58200
Remote Similarity	0.5755	NPC470537
Remote Similarity	0.575	NPC476753
Remote Similarity	0.575	NPC476752
Remote Similarity	0.5736	NPC473994
Remote Similarity	0.5735	NPC476504
Remote Similarity	0.5735	NPC242692
Remote Similarity	0.5702	NPC243985
Remote Similarity	0.5702	NPC476754
Remote Similarity	0.5702	NPC215474
Remote Similarity	0.5702	NPC280710
Remote Similarity	0.5693	NPC472458
Remote Similarity	0.5693	NPC469943
Remote Similarity	0.5688	NPC476904
Remote Similarity	0.5659	NPC15413
Remote Similarity	0.5652	NPC21667
Remote Similarity	0.5648	NPC21773
Remote Similarity	0.5645	NPC220111
Remote Similarity	0.5635	NPC476755
Remote Similarity	0.5634	NPC201359
Remote Similarity	0.5625	NPC475337
Remote Similarity	0.5625	NPC477292
Remote Similarity	0.5612	NPC476503
Remote Similarity	0.5606	NPC477291

Drug Structure

NPD7336 OpenBabel08211711362D 37 42 0 0 1 0 0 0 0 0999 V2000 -9.2404 8.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3950 2.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7414 3.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 5.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6007 5.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8391 7.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6599 4.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4214 6.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8336 7.5192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0019 3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4324 4.8831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4152 4.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0029 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4324 6.5012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0202 5.6921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4813 5.1921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0147 5.7967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4813 6.1921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.6025 4.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 10 28 1 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 1 1 1 0 0 0 18 24 2 0 0 0 0 19 27 1 0 0 0 0 19 29 1 6 0 0 0 20 28 1 6 0 0 0 21 31 1 6 0 0 0 22 9 1 1 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 7 1 6 0 0 0 23 25 1 0 0 0 0 25 28 1 1 0 0 0 26 12 1 6 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 30 1 1 0 0 0 28 4 1 1 0 0 0 29 11 1 6 0 0 0 29 34 1 0 0 0 0 30 36 1 0 0 0 0 31 35 1 0 0 0 0 31 37 1 0 0 0 0 32 35 2 0 0 0 0 33 35 2 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	504.34
ALogP	0.694
MLogP	3.99
XLogP	5.649
HDA	5
HBD	2
Rotatable Bonds	7
TPSA	75.81
RO5 Violation	1