NPASS drugs

Drug Information

Drug ID:	NPD7837
Drug Name:
Molecular Formula:	C33H53NO3
Canonical SMILES:	CCCCCCCC(c1cc(OC(=O)CCCCN(CC)CC)c2c(c1)OC(C1=C2CCCC1)(C)C)C
Standard InCHI:	InChI=1S/C33H53NO3/c1-7-10-11-12-13-18-25(4)26-23-29(36-31(35)21-16-17-22-34(8-2)9-3)32-27-19-14-15-20-28(27)33(5,6)37-30(32)24-26/h23-25H,7-22H2,1-6H3
Standard InCHIKey:	LKZQTNSAWVCNMU-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7837

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	185
0.1-0.2	990
0.2-0.3	2584
0.3-0.4	8153
0.4-0.5	5043
0.5-0.6	6664
0.6-0.7	6989
0.7-0.8	282
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	0.7698	NPC471503
Intermediate Similarity	0.7698	NPC471498
Intermediate Similarity	0.7692	NPC96940
Intermediate Similarity	0.7647	NPC472523
Intermediate Similarity	0.7551	NPC283079
Intermediate Similarity	0.7548	NPC24075
Intermediate Similarity	0.7535	NPC473290
Intermediate Similarity	0.7535	NPC471504
Intermediate Similarity	0.7534	NPC101894
Intermediate Similarity	0.7517	NPC78446
Intermediate Similarity	0.7516	NPC307883
Intermediate Similarity	0.7483	NPC218753
Intermediate Similarity	0.7466	NPC249836
Intermediate Similarity	0.7466	NPC170749
Intermediate Similarity	0.7464	NPC280760
Intermediate Similarity	0.7451	NPC474530
Intermediate Similarity	0.7451	NPC474521
Intermediate Similarity	0.7451	NPC474540
Intermediate Similarity	0.7451	NPC476171
Intermediate Similarity	0.745	NPC474617
Intermediate Similarity	0.7432	NPC474616
Intermediate Similarity	0.7432	NPC211179
Intermediate Similarity	0.7432	NPC474636
Intermediate Similarity	0.7432	NPC38604
Intermediate Similarity	0.7432	NPC157212
Intermediate Similarity	0.7427	NPC309692
Intermediate Similarity	0.7417	NPC472524
Intermediate Similarity	0.7415	NPC474632
Intermediate Similarity	0.7397	NPC291899
Intermediate Similarity	0.7397	NPC111347
Intermediate Similarity	0.7397	NPC140521
Intermediate Similarity	0.7389	NPC251372
Intermediate Similarity	0.7386	NPC55615
Intermediate Similarity	0.7386	NPC471630
Intermediate Similarity	0.7386	NPC476455
Intermediate Similarity	0.7386	NPC283019
Intermediate Similarity	0.7386	NPC128529
Intermediate Similarity	0.7386	NPC177281
Intermediate Similarity	0.7386	NPC149320
Intermediate Similarity	0.7386	NPC160727
Intermediate Similarity	0.7383	NPC472795
Intermediate Similarity	0.7383	NPC472796
Intermediate Similarity	0.7365	NPC46978
Intermediate Similarity	0.7365	NPC474821
Intermediate Similarity	0.7347	NPC471827
Intermediate Similarity	0.7347	NPC471828
Intermediate Similarity	0.7343	NPC137294
Intermediate Similarity	0.7343	NPC85895
Intermediate Similarity	0.7342	NPC473934
Intermediate Similarity	0.7338	NPC306365
Intermediate Similarity	0.7329	NPC315807
Intermediate Similarity	0.732	NPC472424
Intermediate Similarity	0.732	NPC86892
Intermediate Similarity	0.732	NPC281241
Intermediate Similarity	0.732	NPC471625
Intermediate Similarity	0.732	NPC471909
Intermediate Similarity	0.7308	NPC155552
Intermediate Similarity	0.7303	NPC55147
Intermediate Similarity	0.7303	NPC54503
Intermediate Similarity	0.7301	NPC123323
Intermediate Similarity	0.7297	NPC471826
Intermediate Similarity	0.7294	NPC129578
Intermediate Similarity	0.729	NPC319870
Intermediate Similarity	0.729	NPC73078
Intermediate Similarity	0.729	NPC471071
Intermediate Similarity	0.729	NPC327612
Intermediate Similarity	0.729	NPC471072
Intermediate Similarity	0.729	NPC471070
Intermediate Similarity	0.729	NPC148738
Intermediate Similarity	0.7285	NPC472590
Intermediate Similarity	0.7284	NPC150928
Intermediate Similarity	0.7279	NPC73413
Intermediate Similarity	0.7279	NPC27671
Intermediate Similarity	0.7279	NPC201667
Intermediate Similarity	0.7273	NPC96705
Intermediate Similarity	0.7267	NPC222108
Intermediate Similarity	0.7267	NPC96719
Intermediate Similarity	0.7267	NPC472797
Intermediate Similarity	0.7267	NPC474289
Intermediate Similarity	0.7261	NPC93640
Intermediate Similarity	0.7261	NPC20631
Intermediate Similarity	0.726	NPC248429
Intermediate Similarity	0.726	NPC96286
Intermediate Similarity	0.726	NPC257188
Intermediate Similarity	0.726	NPC13007
Intermediate Similarity	0.7256	NPC472799
Intermediate Similarity	0.7255	NPC47163
Intermediate Similarity	0.7255	NPC100986
Intermediate Similarity	0.7255	NPC84894
Intermediate Similarity	0.7255	NPC267412
Intermediate Similarity	0.7255	NPC319859
Intermediate Similarity	0.7255	NPC18804
Intermediate Similarity	0.7255	NPC74655
Intermediate Similarity	0.7255	NPC166672
Intermediate Similarity	0.7255	NPC287182
Intermediate Similarity	0.7255	NPC195343
Intermediate Similarity	0.7255	NPC260265
Intermediate Similarity	0.7255	NPC198381
Intermediate Similarity	0.7255	NPC164269
Intermediate Similarity	0.7255	NPC127888
Intermediate Similarity	0.7254	NPC128633
Intermediate Similarity	0.7248	NPC474670
Intermediate Similarity	0.7241	NPC180006
Intermediate Similarity	0.7241	NPC322569
Intermediate Similarity	0.7241	NPC235190
Intermediate Similarity	0.7237	NPC469611
Intermediate Similarity	0.723	NPC131397
Intermediate Similarity	0.723	NPC476254
Intermediate Similarity	0.7226	NPC471069
Intermediate Similarity	0.7226	NPC14697
Intermediate Similarity	0.7226	NPC471068
Intermediate Similarity	0.7226	NPC131198
Intermediate Similarity	0.7222	NPC146014
Intermediate Similarity	0.7211	NPC472518
Intermediate Similarity	0.7211	NPC273772
Intermediate Similarity	0.7211	NPC109675
Intermediate Similarity	0.7208	NPC252095
Intermediate Similarity	0.7205	NPC142863
Intermediate Similarity	0.72	NPC185066
Intermediate Similarity	0.72	NPC472519
Intermediate Similarity	0.7193	NPC227683
Intermediate Similarity	0.7192	NPC212965
Intermediate Similarity	0.719	NPC471910
Intermediate Similarity	0.719	NPC133956
Intermediate Similarity	0.719	NPC469610
Intermediate Similarity	0.719	NPC207002
Intermediate Similarity	0.719	NPC7526
Intermediate Similarity	0.719	NPC296624
Intermediate Similarity	0.719	NPC222036
Intermediate Similarity	0.719	NPC167111
Intermediate Similarity	0.719	NPC318400
Intermediate Similarity	0.7188	NPC475872
Intermediate Similarity	0.7188	NPC475896
Intermediate Similarity	0.7188	NPC471608
Intermediate Similarity	0.7186	NPC474373
Intermediate Similarity	0.7181	NPC329272
Intermediate Similarity	0.7181	NPC163248
Intermediate Similarity	0.7181	NPC128321
Intermediate Similarity	0.7178	NPC158866
Intermediate Similarity	0.7176	NPC473748
Intermediate Similarity	0.7171	NPC8899
Intermediate Similarity	0.717	NPC36732
Intermediate Similarity	0.7162	NPC270030
Intermediate Similarity	0.7161	NPC283331
Intermediate Similarity	0.7161	NPC286843
Intermediate Similarity	0.7161	NPC317045
Intermediate Similarity	0.7161	NPC246177
Intermediate Similarity	0.7161	NPC104796
Intermediate Similarity	0.716	NPC37139
Intermediate Similarity	0.716	NPC146388
Intermediate Similarity	0.716	NPC228012
Intermediate Similarity	0.7153	NPC152306
Intermediate Similarity	0.7153	NPC265547
Intermediate Similarity	0.7152	NPC133817
Intermediate Similarity	0.7152	NPC16577
Intermediate Similarity	0.7152	NPC476443
Intermediate Similarity	0.7143	NPC55149
Intermediate Similarity	0.7143	NPC473927
Intermediate Similarity	0.7143	NPC74137
Intermediate Similarity	0.7143	NPC307412
Intermediate Similarity	0.7143	NPC131950
Intermediate Similarity	0.7143	NPC120638
Intermediate Similarity	0.7143	NPC474600
Intermediate Similarity	0.7135	NPC469437
Intermediate Similarity	0.7134	NPC71903
Intermediate Similarity	0.7133	NPC156298
Intermediate Similarity	0.7133	NPC257947
Intermediate Similarity	0.7133	NPC243688
Intermediate Similarity	0.7133	NPC66331
Intermediate Similarity	0.7133	NPC289316
Intermediate Similarity	0.7125	NPC292256
Intermediate Similarity	0.7124	NPC474635
Intermediate Similarity	0.7124	NPC472798
Intermediate Similarity	0.7124	NPC14248
Intermediate Similarity	0.7124	NPC19157
Intermediate Similarity	0.7124	NPC319969
Intermediate Similarity	0.7123	NPC163200
Intermediate Similarity	0.7105	NPC19242
Intermediate Similarity	0.7105	NPC32463
Intermediate Similarity	0.7105	NPC80170
Intermediate Similarity	0.7103	NPC98748
Intermediate Similarity	0.7103	NPC281356
Intermediate Similarity	0.7103	NPC298796
Intermediate Similarity	0.7101	NPC180306
Intermediate Similarity	0.7097	NPC311430
Intermediate Similarity	0.7097	NPC224941
Intermediate Similarity	0.7097	NPC234865
Intermediate Similarity	0.7095	NPC50720
Intermediate Similarity	0.7095	NPC154176
Intermediate Similarity	0.7095	NPC173350
Intermediate Similarity	0.7095	NPC290605
Intermediate Similarity	0.7089	NPC473209
Intermediate Similarity	0.7089	NPC287286
Intermediate Similarity	0.7089	NPC138149
Intermediate Similarity	0.7089	NPC170812
Intermediate Similarity	0.7088	NPC204580
Intermediate Similarity	0.7086	NPC139595
Intermediate Similarity	0.7086	NPC474651
Intermediate Similarity	0.7086	NPC293642
Intermediate Similarity	0.7086	NPC474623

Drug Structure

NPD7837 OpenBabel08211712032D 37 39 0 0 1 0 0 0 0 0999 V2000 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -7.5000 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 1.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 3 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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 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 -0.0000 -1.0000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 25 1 0 0 0 0 5 33 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 8 34 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 25 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 31 1 0 0 0 0 22 34 1 0 0 0 0 23 26 2 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 30 2 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 32 2 0 0 0 0 29 36 1 0 0 0 0 30 32 1 0 0 0 0 30 37 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 33 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000742
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	173616
ChEBI
CAS Number

Drug Properties

Molecular Weight	511.40
ALogP	-0.8364
MLogP	4.65
XLogP	9.57
HDA	2
HBD	0
Rotatable Bonds	22
TPSA	38.77
RO5 Violation	2