NPASS drugs

Drug Information

Drug ID:	NPD6928
Drug Name:	PYM-50028
Molecular Formula:	C27H44O3
Canonical SMILES:	C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C
Standard InCHI:	InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
Standard InCHIKey:	GMBQZIIUCVWOCD-UQHLGXRBSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6928

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	203
0.1-0.2	2309
0.2-0.3	8209
0.3-0.4	10067
0.4-0.5	3765
0.5-0.6	3806
0.6-0.7	1833
0.7-0.8	513
0.8-0.85	128
0.85-0.9	49
0.9-0.95	4
0.95-1	4

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
High Similarity	1.0	NPC257296
High Similarity	1.0	NPC248944
High Similarity	1.0	NPC7479
High Similarity	0.9737	NPC296734
High Similarity	0.9487	NPC227260
High Similarity	0.9367	NPC232044
High Similarity	0.9367	NPC273290
High Similarity	0.9231	NPC470611
High Similarity	0.881	NPC473542
High Similarity	0.8706	NPC149966
High Similarity	0.8706	NPC59006
High Similarity	0.8706	NPC5632
High Similarity	0.869	NPC228059
High Similarity	0.8675	NPC161928
High Similarity	0.8675	NPC210658
High Similarity	0.8605	NPC144790
High Similarity	0.8605	NPC149400
High Similarity	0.8605	NPC234352
High Similarity	0.8605	NPC161035
High Similarity	0.8605	NPC167644
High Similarity	0.8605	NPC177834
High Similarity	0.8605	NPC311246
High Similarity	0.8605	NPC48339
High Similarity	0.8605	NPC477547
High Similarity	0.8605	NPC141769
High Similarity	0.8605	NPC88962
High Similarity	0.8605	NPC250393
High Similarity	0.8605	NPC477451
High Similarity	0.8605	NPC249204
High Similarity	0.8605	NPC325828
High Similarity	0.8605	NPC297348
High Similarity	0.8571	NPC281004
High Similarity	0.8571	NPC128475
High Similarity	0.8554	NPC471240
High Similarity	0.8506	NPC477224
High Similarity	0.8506	NPC30687
High Similarity	0.8506	NPC222731
High Similarity	0.8506	NPC24960
High Similarity	0.8506	NPC475436
High Similarity	0.8506	NPC217205
High Similarity	0.8506	NPC253268
High Similarity	0.8506	NPC291203
High Similarity	0.8506	NPC179859
High Similarity	0.8506	NPC312678
High Similarity	0.8506	NPC45959
High Similarity	0.8506	NPC264101
High Similarity	0.8506	NPC113500
High Similarity	0.8506	NPC174024
High Similarity	0.8506	NPC3538
High Similarity	0.8506	NPC175
High Similarity	0.8506	NPC473851
High Similarity	0.8506	NPC291547
High Similarity	0.8506	NPC252253
High Similarity	0.8506	NPC131693
High Similarity	0.8506	NPC294686
High Similarity	0.8506	NPC471464
High Similarity	0.8506	NPC473774
Intermediate Similarity	0.8471	NPC473472
Intermediate Similarity	0.8471	NPC82955
Intermediate Similarity	0.8471	NPC102725
Intermediate Similarity	0.8471	NPC20822
Intermediate Similarity	0.8434	NPC290612
Intermediate Similarity	0.8415	NPC470070
Intermediate Similarity	0.8409	NPC473064
Intermediate Similarity	0.8409	NPC6295
Intermediate Similarity	0.8409	NPC19400
Intermediate Similarity	0.8409	NPC107188
Intermediate Similarity	0.8409	NPC473610
Intermediate Similarity	0.8409	NPC473727
Intermediate Similarity	0.8409	NPC473065
Intermediate Similarity	0.8409	NPC107962
Intermediate Similarity	0.8409	NPC473067
Intermediate Similarity	0.8409	NPC305808
Intermediate Similarity	0.8409	NPC206003
Intermediate Similarity	0.8409	NPC211354
Intermediate Similarity	0.8409	NPC474399
Intermediate Similarity	0.8409	NPC475351
Intermediate Similarity	0.84	NPC477820
Intermediate Similarity	0.8372	NPC223143
Intermediate Similarity	0.8372	NPC65550
Intermediate Similarity	0.8372	NPC279329
Intermediate Similarity	0.8354	NPC476233
Intermediate Similarity	0.8315	NPC470864
Intermediate Similarity	0.8315	NPC84111
Intermediate Similarity	0.8315	NPC98018
Intermediate Similarity	0.8315	NPC470863
Intermediate Similarity	0.8315	NPC132080
Intermediate Similarity	0.8315	NPC103616
Intermediate Similarity	0.8315	NPC287483
Intermediate Similarity	0.8315	NPC475625
Intermediate Similarity	0.8315	NPC284104
Intermediate Similarity	0.8315	NPC473601
Intermediate Similarity	0.8315	NPC304011
Intermediate Similarity	0.8315	NPC470866
Intermediate Similarity	0.8315	NPC184617
Intermediate Similarity	0.8315	NPC475643
Intermediate Similarity	0.8315	NPC97700
Intermediate Similarity	0.8315	NPC30856
Intermediate Similarity	0.8315	NPC476510
Intermediate Similarity	0.8315	NPC470865
Intermediate Similarity	0.8315	NPC195297
Intermediate Similarity	0.8315	NPC139271
Intermediate Similarity	0.8315	NPC121453
Intermediate Similarity	0.8315	NPC142264
Intermediate Similarity	0.8315	NPC232037
Intermediate Similarity	0.8315	NPC156377
Intermediate Similarity	0.8315	NPC116756
Intermediate Similarity	0.8315	NPC128572
Intermediate Similarity	0.8315	NPC160426
Intermediate Similarity	0.8293	NPC24556
Intermediate Similarity	0.8289	NPC282454
Intermediate Similarity	0.8289	NPC232925
Intermediate Similarity	0.8289	NPC251201
Intermediate Similarity	0.8289	NPC63588
Intermediate Similarity	0.8276	NPC204881
Intermediate Similarity	0.8276	NPC210759
Intermediate Similarity	0.8276	NPC473830
Intermediate Similarity	0.8276	NPC36372
Intermediate Similarity	0.8276	NPC229801
Intermediate Similarity	0.8276	NPC293609
Intermediate Similarity	0.8276	NPC307167
Intermediate Similarity	0.8276	NPC473637
Intermediate Similarity	0.8276	NPC476668
Intermediate Similarity	0.8235	NPC140446
Intermediate Similarity	0.8235	NPC43912
Intermediate Similarity	0.8222	NPC274200
Intermediate Similarity	0.8222	NPC232611
Intermediate Similarity	0.8222	NPC233649
Intermediate Similarity	0.8222	NPC476112
Intermediate Similarity	0.8222	NPC115165
Intermediate Similarity	0.8222	NPC470028
Intermediate Similarity	0.8222	NPC477222
Intermediate Similarity	0.8222	NPC51520
Intermediate Similarity	0.8222	NPC83137
Intermediate Similarity	0.8222	NPC475207
Intermediate Similarity	0.8222	NPC303069
Intermediate Similarity	0.8222	NPC477223
Intermediate Similarity	0.8222	NPC470861
Intermediate Similarity	0.8222	NPC307534
Intermediate Similarity	0.8222	NPC470862
Intermediate Similarity	0.8205	NPC477508
Intermediate Similarity	0.8182	NPC277774
Intermediate Similarity	0.8182	NPC1340
Intermediate Similarity	0.8182	NPC476669
Intermediate Similarity	0.8182	NPC242419
Intermediate Similarity	0.8182	NPC137004
Intermediate Similarity	0.8182	NPC157422
Intermediate Similarity	0.8182	NPC109457
Intermediate Similarity	0.8182	NPC470071
Intermediate Similarity	0.8182	NPC473726
Intermediate Similarity	0.8182	NPC100586
Intermediate Similarity	0.8182	NPC172838
Intermediate Similarity	0.8182	NPC187471
Intermediate Similarity	0.8182	NPC235126
Intermediate Similarity	0.8182	NPC211845
Intermediate Similarity	0.8182	NPC122083
Intermediate Similarity	0.8182	NPC182740
Intermediate Similarity	0.8182	NPC252182
Intermediate Similarity	0.8182	NPC256104
Intermediate Similarity	0.8148	NPC476176
Intermediate Similarity	0.8132	NPC291548
Intermediate Similarity	0.8132	NPC473518
Intermediate Similarity	0.8132	NPC473638
Intermediate Similarity	0.8132	NPC473616
Intermediate Similarity	0.8125	NPC474574
Intermediate Similarity	0.8125	NPC64081
Intermediate Similarity	0.8101	NPC270306
Intermediate Similarity	0.8101	NPC231680
Intermediate Similarity	0.8101	NPC91387
Intermediate Similarity	0.8095	NPC474156
Intermediate Similarity	0.809	NPC475325
Intermediate Similarity	0.809	NPC473503
Intermediate Similarity	0.809	NPC309866
Intermediate Similarity	0.809	NPC305418
Intermediate Similarity	0.8077	NPC470610
Intermediate Similarity	0.8072	NPC475388
Intermediate Similarity	0.8046	NPC131466
Intermediate Similarity	0.8043	NPC470030
Intermediate Similarity	0.8025	NPC477577
Intermediate Similarity	0.8025	NPC471045
Intermediate Similarity	0.8023	NPC472396
Intermediate Similarity	0.8	NPC469710
Intermediate Similarity	0.8	NPC92196
Intermediate Similarity	0.8	NPC44122
Intermediate Similarity	0.8	NPC21897
Intermediate Similarity	0.7976	NPC474284
Intermediate Similarity	0.7976	NPC475820
Intermediate Similarity	0.7976	NPC474346
Intermediate Similarity	0.7976	NPC474253
Intermediate Similarity	0.7976	NPC213737
Intermediate Similarity	0.7975	NPC48795
Intermediate Similarity	0.7975	NPC304499
Intermediate Similarity	0.7973	NPC167995
Intermediate Similarity	0.7973	NPC281540
Intermediate Similarity	0.7973	NPC118937
Intermediate Similarity	0.7973	NPC159654
Intermediate Similarity	0.7957	NPC475574
Intermediate Similarity	0.7957	NPC476512
Intermediate Similarity	0.7957	NPC472081
Intermediate Similarity	0.7957	NPC108227

Drug Structure

NPD6928 OpenBabel08211710072D 31 36 0 0 1 0 0 0 0 0999 V2000 3.5890 -0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -2.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4197 -3.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 -2.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1269 -1.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2857 -1.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0796 -1.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1281 -4.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6056 -3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2872 -4.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 -2.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 -1.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9684 -3.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7627 0.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0796 0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5827 -0.7848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.5695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1275 -2.7242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9687 -4.1792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4451 -1.7541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4457 -2.7252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6039 -1.2691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9225 -0.2998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9225 -1.2698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2869 -3.2102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7638 -1.7548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5702 -0.7848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8094 -4.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 0.0867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4151 -5.5509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 1 1 6 0 0 0 17 24 1 0 0 0 0 17 27 1 1 0 0 0 18 25 1 1 0 0 0 19 28 1 6 0 0 0 20 6 1 1 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 6 0 0 0 22 26 1 6 0 0 0 23 14 1 6 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 6 0 0 0 25 3 1 6 0 0 0 26 4 1 6 0 0 0 27 12 1 6 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010892
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.33
ALogP	0.3408
MLogP	4.1
XLogP	7.306
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	38.69
RO5 Violation	1