NPASS drugs

Drug Information

Drug ID:	NPD4211
Drug Name:	latrunculin B
Molecular Formula:	C20H29NO5S
Canonical SMILES:	C/C/1=C/C(=O)O[C@@H]2C[C@@H](CC[C@@H](/C=CCC1)C)O[C@@](C2)(O)[C@@H]1CSC(=N1)O
Standard InCHI:	InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1
Standard InCHIKey:	NSHPHXHGRHSMIK-JRIKCGFMSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4211

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	47
0.1-0.2	336
0.2-0.3	2450
0.3-0.4	16060
0.4-0.5	9019
0.5-0.6	2823
0.6-0.7	131
0.7-0.8	4
0.8-0.85	1
0.85-0.9	4
0.9-0.95	6
0.95-1	9

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	NPC135216
High Similarity	1.0	NPC101106
High Similarity	0.9798	NPC287572
High Similarity	0.9798	NPC471636
High Similarity	0.97	NPC474891
High Similarity	0.9697	NPC250187
High Similarity	0.9604	NPC127578
High Similarity	0.96	NPC474969
High Similarity	0.96	NPC476034
High Similarity	0.9417	NPC273215
High Similarity	0.9417	NPC295444
High Similarity	0.9417	NPC268327
High Similarity	0.9417	NPC279383
High Similarity	0.9388	NPC474873
High Similarity	0.9327	NPC475988
High Similarity	0.8972	NPC477554
High Similarity	0.8889	NPC477553
High Similarity	0.8807	NPC477555
High Similarity	0.8519	NPC474995
Intermediate Similarity	0.8364	NPC474984
Intermediate Similarity	0.7442	NPC477557
Intermediate Similarity	0.7143	NPC201968
Intermediate Similarity	0.7059	NPC477556
Intermediate Similarity	0.7009	NPC29501
Remote Similarity	0.6975	NPC50694
Remote Similarity	0.6838	NPC329305
Remote Similarity	0.678	NPC122926
Remote Similarity	0.678	NPC113012
Remote Similarity	0.6696	NPC4834
Remote Similarity	0.6667	NPC175531
Remote Similarity	0.6607	NPC475503
Remote Similarity	0.6549	NPC475646
Remote Similarity	0.6496	NPC477000
Remote Similarity	0.6496	NPC477001
Remote Similarity	0.6496	NPC75523
Remote Similarity	0.646	NPC175614
Remote Similarity	0.6452	NPC65045
Remote Similarity	0.6449	NPC471494
Remote Similarity	0.6441	NPC475918
Remote Similarity	0.6435	NPC474985
Remote Similarity	0.6393	NPC469865
Remote Similarity	0.6389	NPC311163
Remote Similarity	0.6373	NPC469880
Remote Similarity	0.6356	NPC14537
Remote Similarity	0.6348	NPC270813
Remote Similarity	0.6346	NPC139712
Remote Similarity	0.633	NPC316138
Remote Similarity	0.633	NPC313658
Remote Similarity	0.6325	NPC473289
Remote Similarity	0.6303	NPC473252
Remote Similarity	0.6303	NPC472433
Remote Similarity	0.6281	NPC24389
Remote Similarity	0.6281	NPC473578
Remote Similarity	0.6261	NPC476344
Remote Similarity	0.626	NPC43648
Remote Similarity	0.625	NPC470000
Remote Similarity	0.625	NPC474833
Remote Similarity	0.6241	NPC477988
Remote Similarity	0.6231	NPC326386
Remote Similarity	0.6231	NPC471087
Remote Similarity	0.6231	NPC477985
Remote Similarity	0.6228	NPC150041
Remote Similarity	0.6214	NPC477202
Remote Similarity	0.6207	NPC234542
Remote Similarity	0.6198	NPC475150
Remote Similarity	0.6186	NPC477198
Remote Similarity	0.6183	NPC477987
Remote Similarity	0.6183	NPC329401
Remote Similarity	0.6182	NPC199382
Remote Similarity	0.6168	NPC471298
Remote Similarity	0.6154	NPC293550
Remote Similarity	0.6154	NPC323168
Remote Similarity	0.6154	NPC477203
Remote Similarity	0.6154	NPC477989
Remote Similarity	0.6154	NPC473224
Remote Similarity	0.6154	NPC111162
Remote Similarity	0.6154	NPC477990
Remote Similarity	0.614	NPC256368
Remote Similarity	0.614	NPC3568
Remote Similarity	0.614	NPC17290
Remote Similarity	0.614	NPC192066
Remote Similarity	0.614	NPC256570
Remote Similarity	0.6134	NPC55336
Remote Similarity	0.6126	NPC472809
Remote Similarity	0.6126	NPC472378
Remote Similarity	0.6126	NPC472810
Remote Similarity	0.6124	NPC469515
Remote Similarity	0.6121	NPC477718
Remote Similarity	0.6121	NPC477719
Remote Similarity	0.6111	NPC263087
Remote Similarity	0.6111	NPC2379
Remote Similarity	0.6111	NPC474809
Remote Similarity	0.6111	NPC471297
Remote Similarity	0.6111	NPC106912
Remote Similarity	0.6111	NPC27314
Remote Similarity	0.6111	NPC31019
Remote Similarity	0.6106	NPC319473
Remote Similarity	0.6106	NPC472264
Remote Similarity	0.6102	NPC198992
Remote Similarity	0.609	NPC477793
Remote Similarity	0.609	NPC329919
Remote Similarity	0.609	NPC471086
Remote Similarity	0.6083	NPC74035
Remote Similarity	0.6075	NPC475944
Remote Similarity	0.6075	NPC184208
Remote Similarity	0.6075	NPC315731
Remote Similarity	0.6075	NPC8538
Remote Similarity	0.6075	NPC471552
Remote Similarity	0.6075	NPC473339
Remote Similarity	0.6071	NPC133450
Remote Similarity	0.6071	NPC470734
Remote Similarity	0.6063	NPC469997
Remote Similarity	0.6061	NPC472266
Remote Similarity	0.6055	NPC471301
Remote Similarity	0.6055	NPC266718
Remote Similarity	0.6053	NPC472195
Remote Similarity	0.6053	NPC238090
Remote Similarity	0.6053	NPC472196
Remote Similarity	0.6038	NPC55304
Remote Similarity	0.6038	NPC321728
Remote Similarity	0.6038	NPC226226
Remote Similarity	0.6036	NPC471796
Remote Similarity	0.6034	NPC183449
Remote Similarity	0.6034	NPC173329
Remote Similarity	0.6034	NPC288350
Remote Similarity	0.6034	NPC8098
Remote Similarity	0.6034	NPC123141
Remote Similarity	0.6034	NPC197294
Remote Similarity	0.6033	NPC154601
Remote Similarity	0.6033	NPC93179
Remote Similarity	0.6032	NPC471645
Remote Similarity	0.6019	NPC323251
Remote Similarity	0.6018	NPC209047
Remote Similarity	0.6018	NPC139782
Remote Similarity	0.6018	NPC473448
Remote Similarity	0.6018	NPC202886
Remote Similarity	0.6018	NPC74672
Remote Similarity	0.6018	NPC242503
Remote Similarity	0.6018	NPC43074
Remote Similarity	0.6018	NPC177668
Remote Similarity	0.6017	NPC477721
Remote Similarity	0.6017	NPC477716
Remote Similarity	0.6016	NPC9714
Remote Similarity	0.6	NPC67081
Remote Similarity	0.6	NPC262312
Remote Similarity	0.6	NPC471223
Remote Similarity	0.6	NPC23454
Remote Similarity	0.6	NPC474563
Remote Similarity	0.6	NPC469895
Remote Similarity	0.6	NPC70323
Remote Similarity	0.6	NPC1111
Remote Similarity	0.6	NPC35269
Remote Similarity	0.6	NPC261750
Remote Similarity	0.6	NPC159698
Remote Similarity	0.6	NPC474812
Remote Similarity	0.5985	NPC469494
Remote Similarity	0.5984	NPC315426
Remote Similarity	0.5984	NPC30196
Remote Similarity	0.5983	NPC52820
Remote Similarity	0.5982	NPC193386
Remote Similarity	0.5973	NPC473208
Remote Similarity	0.5969	NPC138534
Remote Similarity	0.5969	NPC477986
Remote Similarity	0.5968	NPC477997
Remote Similarity	0.5966	NPC477717
Remote Similarity	0.5966	NPC313234
Remote Similarity	0.5965	NPC111567
Remote Similarity	0.5965	NPC186840
Remote Similarity	0.5965	NPC473950
Remote Similarity	0.5965	NPC15851
Remote Similarity	0.5965	NPC476075
Remote Similarity	0.5965	NPC473581
Remote Similarity	0.5965	NPC471324
Remote Similarity	0.5965	NPC206679
Remote Similarity	0.5965	NPC61894
Remote Similarity	0.5965	NPC469410
Remote Similarity	0.5965	NPC263545
Remote Similarity	0.5965	NPC473604
Remote Similarity	0.5965	NPC475125
Remote Similarity	0.5965	NPC476084
Remote Similarity	0.5965	NPC475603
Remote Similarity	0.5965	NPC309898
Remote Similarity	0.5965	NPC114172
Remote Similarity	0.5963	NPC311070
Remote Similarity	0.5962	NPC329852
Remote Similarity	0.5952	NPC193471
Remote Similarity	0.5952	NPC130124
Remote Similarity	0.595	NPC44514
Remote Similarity	0.595	NPC205176
Remote Similarity	0.5948	NPC163365
Remote Similarity	0.5946	NPC131813
Remote Similarity	0.5943	NPC209135
Remote Similarity	0.5943	NPC326753
Remote Similarity	0.5943	NPC474816
Remote Similarity	0.5941	NPC101622
Remote Similarity	0.5941	NPC151481
Remote Similarity	0.5938	NPC147707
Remote Similarity	0.5938	NPC6531
Remote Similarity	0.5935	NPC140251
Remote Similarity	0.5935	NPC307903

Drug Structure

NPD4211 OpenBabel08211704332D 29 31 0 0 1 0 0 0 0 0999 V2000 -2.0312 2.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4439 -1.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7099 0.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 -0.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7094 0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7104 -0.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3547 0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 1.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0338 -1.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 -0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -0.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0318 1.1751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7109 -1.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 0.7827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0010 -1.5646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2422 -0.3918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3562 -1.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4463 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 -0.3912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7023 0.2409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 -0.7389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0794 0.4584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 -0.7823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 -1.9553 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 3.4460 -0.7835 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7940 0.1399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 -1.5051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 9 14 2 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 27 1 0 0 0 0 13 1 1 1 0 0 0 15 8 1 1 0 0 0 15 26 1 0 0 0 0 16 10 1 1 0 0 0 16 25 1 0 0 0 0 17 12 1 1 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 20 24 1 6 0 0 0 20 26 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001729
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	395.18
ALogP	1.2085
MLogP	2.89
XLogP	3.83
HDA	6
HBD	2
Rotatable Bonds	5
TPSA	113.65
RO5 Violation	0