NPASS drugs

Drug Information

Drug ID:	NPD7520
Drug Name:
Molecular Formula:	C30H48O3
Canonical SMILES:	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O
Standard InCHI:	"InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1"
Standard InCHIKey:	QGJZLNKBHJESQX-FZFNOLFKSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7520

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	85310
0.1-0.2	107604
0.2-0.3	15728
0.3-0.4	2295
0.4-0.5	463
0.5-0.6	88
0.6-0.7	54
0.7-0.8	31
0.8-0.85	9
0.85-0.9	2
0.9-0.95	0
0.95-1	16

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC175618
High Similarity	1.0	NPC227689
High Similarity	1.0	NPC184705
High Similarity	1.0	NPC277400
High Similarity	1.0	NPC274052
High Similarity	1.0	NPC264317
High Similarity	1.0	NPC294438
High Similarity	1.0	NPC322726
High Similarity	1.0	NPC292870
High Similarity	1.0	NPC282439
High Similarity	1.0	NPC269440
High Similarity	1.0	NPC230463
High Similarity	1.0	NPC123830
High Similarity	1.0	NPC550254
High Similarity	1.0	NPC583201
High Similarity	1.0	NPC611397
High Similarity	0.8772	NPC16377
High Similarity	0.8621	NPC531559
Intermediate Similarity	0.8448	NPC151191
Intermediate Similarity	0.8421	NPC318193
Intermediate Similarity	0.8421	NPC488164
Intermediate Similarity	0.8421	NPC84872
Intermediate Similarity	0.8421	NPC106084
Intermediate Similarity	0.8421	NPC264005
Intermediate Similarity	0.8421	NPC534965
Intermediate Similarity	0.8421	NPC579945
Intermediate Similarity	0.8421	NPC604434
Intermediate Similarity	0.7895	NPC49268
Intermediate Similarity	0.7857	NPC146018
Intermediate Similarity	0.7833	NPC2783
Intermediate Similarity	0.7759	NPC166870
Intermediate Similarity	0.7759	NPC284764
Intermediate Similarity	0.7667	NPC85778
Intermediate Similarity	0.7667	NPC55057
Intermediate Similarity	0.7627	NPC30583
Intermediate Similarity	0.7627	NPC557736
Intermediate Similarity	0.75	NPC230929
Intermediate Similarity	0.75	NPC488506
Intermediate Similarity	0.75	NPC220498
Intermediate Similarity	0.75	NPC321355
Intermediate Similarity	0.75	NPC199123
Intermediate Similarity	0.75	NPC558087
Intermediate Similarity	0.75	NPC604261
Intermediate Similarity	0.7419	NPC146170
Intermediate Similarity	0.7419	NPC515329
Intermediate Similarity	0.7302	NPC488165
Intermediate Similarity	0.7302	NPC580776
Intermediate Similarity	0.7213	NPC307122
Intermediate Similarity	0.7213	NPC476071
Intermediate Similarity	0.7213	NPC191588
Intermediate Similarity	0.7213	NPC213352
Intermediate Similarity	0.7213	NPC213832
Intermediate Similarity	0.7213	NPC583911
Intermediate Similarity	0.7097	NPC6850
Intermediate Similarity	0.7097	NPC320281
Intermediate Similarity	0.7097	NPC201655
Intermediate Similarity	0.7	NPC114679
Intermediate Similarity	0.7	NPC472608
Remote Similarity	0.6984	NPC18064
Remote Similarity	0.6984	NPC320314
Remote Similarity	0.6984	NPC296727
Remote Similarity	0.6949	NPC68828
Remote Similarity	0.6935	NPC327805
Remote Similarity	0.6825	NPC538
Remote Similarity	0.6774	NPC80590
Remote Similarity	0.6667	NPC24772
Remote Similarity	0.6667	NPC211162
Remote Similarity	0.6667	NPC183374
Remote Similarity	0.6667	NPC318140
Remote Similarity	0.6667	NPC240528
Remote Similarity	0.6667	NPC291373
Remote Similarity	0.6667	NPC47915
Remote Similarity	0.6667	NPC80741
Remote Similarity	0.6667	NPC30322
Remote Similarity	0.6667	NPC119386
Remote Similarity	0.6667	NPC280213
Remote Similarity	0.6667	NPC546702
Remote Similarity	0.6667	NPC571618
Remote Similarity	0.6667	NPC603265
Remote Similarity	0.6615	NPC269360
Remote Similarity	0.6615	NPC475061
Remote Similarity	0.6615	NPC498342
Remote Similarity	0.6613	NPC192744
Remote Similarity	0.6613	NPC512513
Remote Similarity	0.6613	NPC607951
Remote Similarity	0.6562	NPC271974
Remote Similarity	0.6562	NPC247312
Remote Similarity	0.6515	NPC486704
Remote Similarity	0.6462	NPC4309
Remote Similarity	0.6462	NPC80902
Remote Similarity	0.6462	NPC532684
Remote Similarity	0.6462	NPC551263
Remote Similarity	0.6447	NPC61370
Remote Similarity	0.6418	NPC169933
Remote Similarity	0.6393	NPC246445
Remote Similarity	0.6364	NPC287074
Remote Similarity	0.6364	NPC488213
Remote Similarity	0.6364	NPC535465
Remote Similarity	0.6308	NPC195395
Remote Similarity	0.6269	NPC160506
Remote Similarity	0.6216	NPC253557
Remote Similarity	0.6216	NPC68117
Remote Similarity	0.6216	NPC486709
Remote Similarity	0.6176	NPC478841
Remote Similarity	0.6176	NPC488166
Remote Similarity	0.6176	NPC515731
Remote Similarity	0.6119	NPC527287
Remote Similarity	0.6119	NPC601275
Remote Similarity	0.6061	NPC277399
Remote Similarity	0.6061	NPC568099
Remote Similarity	0.6053	NPC237554
Remote Similarity	0.6053	NPC573244
Remote Similarity	0.5974	NPC486699
Remote Similarity	0.5942	NPC600004
Remote Similarity	0.5909	NPC474686
Remote Similarity	0.5909	NPC554548
Remote Similarity	0.5882	NPC474719
Remote Similarity	0.5882	NPC204991
Remote Similarity	0.5882	NPC178453
Remote Similarity	0.5882	NPC501107
Remote Similarity	0.5882	NPC531365
Remote Similarity	0.5882	NPC603143
Remote Similarity	0.5846	NPC50920
Remote Similarity	0.5846	NPC119743
Remote Similarity	0.5833	NPC192638
Remote Similarity	0.5833	NPC114822
Remote Similarity	0.5833	NPC322171
Remote Similarity	0.5833	NPC244415
Remote Similarity	0.5833	NPC53475
Remote Similarity	0.5833	NPC30824
Remote Similarity	0.5833	NPC197164
Remote Similarity	0.5833	NPC39385
Remote Similarity	0.5833	NPC25511
Remote Similarity	0.5833	NPC99136
Remote Similarity	0.5833	NPC265800
Remote Similarity	0.5833	NPC62657
Remote Similarity	0.5833	NPC156353
Remote Similarity	0.5833	NPC600137
Remote Similarity	0.5833	NPC591372
Remote Similarity	0.5833	NPC594450
Remote Similarity	0.5833	NPC603736
Remote Similarity	0.5823	NPC290349
Remote Similarity	0.5797	NPC611139
Remote Similarity	0.5775	NPC481311
Remote Similarity	0.5735	NPC57954
Remote Similarity	0.5735	NPC110676
Remote Similarity	0.5714	NPC230304
Remote Similarity	0.5714	NPC69940
Remote Similarity	0.5714	NPC601176
Remote Similarity	0.5714	NPC608379
Remote Similarity	0.5672	NPC181225
Remote Similarity	0.5672	NPC129349
Remote Similarity	0.5672	NPC507729
Remote Similarity	0.5672	NPC570465
Remote Similarity	0.561	NPC520730
Remote Similarity	0.5606	NPC592609
Remote Similarity	0.56	NPC606354
Remote Similarity	0.5588	NPC45578
Remote Similarity	0.5588	NPC474512
Remote Similarity	0.5588	NPC267488
Remote Similarity	0.5556	NPC231256
Remote Similarity	0.5556	NPC317480
Remote Similarity	0.5556	NPC95615
Remote Similarity	0.5556	NPC206438
Remote Similarity	0.5556	NPC63077
Remote Similarity	0.5556	NPC39012
Remote Similarity	0.5556	NPC10697
Remote Similarity	0.5556	NPC203596
Remote Similarity	0.5556	NPC178383
Remote Similarity	0.5556	NPC536138
Remote Similarity	0.5556	NPC606403
Remote Similarity	0.5538	NPC298168
Remote Similarity	0.5538	NPC143133
Remote Similarity	0.5538	NPC560356
Remote Similarity	0.5522	NPC77116
Remote Similarity	0.5517	NPC151767
Remote Similarity	0.5517	NPC227154
Remote Similarity	0.5517	NPC150772
Remote Similarity	0.5517	NPC547597
Remote Similarity	0.5507	NPC277336
Remote Similarity	0.5493	NPC607677
Remote Similarity	0.5479	NPC518103
Remote Similarity	0.5476	NPC51947
Remote Similarity	0.5476	NPC486700
Remote Similarity	0.5476	NPC275312
Remote Similarity	0.5476	NPC575855
Remote Similarity	0.5469	NPC93662
Remote Similarity	0.5469	NPC28116
Remote Similarity	0.5467	NPC602512
Remote Similarity	0.5455	NPC318892
Remote Similarity	0.5455	NPC119555
Remote Similarity	0.5455	NPC12774
Remote Similarity	0.5455	NPC311666
Remote Similarity	0.5455	NPC492136
Remote Similarity	0.5443	NPC564328
Remote Similarity	0.5412	NPC129786
Remote Similarity	0.5397	NPC104387
Remote Similarity	0.5397	NPC227400
Remote Similarity	0.5397	NPC564514
Remote Similarity	0.5385	NPC246956

Drug Structure

NPD7520 OpenBabel08211712022D 35 39 0 0 1 0 0 0 0 0999 V2000 -5.7311 -0.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1932 -0.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -1.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 -0.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 -1.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8731 1.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 -0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8237 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1199 1.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6484 -2.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8245 -2.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8234 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 1.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8245 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7918 -0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1196 0.4746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6482 -0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6474 -0.9511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4719 -2.3773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4725 0.4751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4730 2.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 -1.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8240 -1.4271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8243 0.4756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4728 1.4261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3261 -2.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 2.6712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1799 3.0132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3267 -3.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 3.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 18 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 6 28 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 27 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 30 1 0 0 0 0 19 18 1 6 0 0 0 19 24 1 0 0 0 0 20 24 1 0 0 0 0 20 28 1 6 0 0 0 21 26 1 0 0 0 0 21 27 1 1 0 0 0 22 27 1 1 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 23 31 1 1 0 0 0 24 30 1 1 0 0 0 25 32 2 0 0 0 0 25 33 1 0 0 0 0 27 5 1 1 0 0 0 28 29 1 1 0 0 0 29 7 1 1 0 0 0 30 25 1 1 0 0 0 31 34 1 0 0 0 0 33 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC014848
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	64971
ChEBI
CAS Number

Drug Properties

Molecular Weight	456.36
ALogP	2.3495
MLogP	4.43
XLogP	9.407
HDA	3
HBD	2
Rotatable Bonds	10
TPSA	57.53
RO5 Violation	1