NPASS drugs

Drug Information

Drug ID:	NPD6094
Drug Name:	Romidepsin
Molecular Formula:	C24H36N4O6S2
Canonical SMILES:	C/C=C/1N=C(O)[C@H]2CSSCC/C=C[C@@H](OC(=O)[C@@H](N=C1O)C(C)C)CC(=N[C@@H](C(=N2)O)C(C)C)O
Standard InCHI:	InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7-,16-6-/t15-,17-,19-,20+/m1/s1
Standard InCHIKey:	OHRURASPPZQGQM-QDBHDZETSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD6094

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	42
0.1-0.2	302
0.2-0.3	13148
0.3-0.4	12706
0.4-0.5	4162
0.5-0.6	488
0.6-0.7	41
0.7-0.8	1
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	0.7037	NPC329305
Remote Similarity	0.6667	NPC474312
Remote Similarity	0.6629	NPC280065
Remote Similarity	0.6629	NPC45060
Remote Similarity	0.6588	NPC273614
Remote Similarity	0.6579	NPC471645
Remote Similarity	0.6517	NPC249713
Remote Similarity	0.6436	NPC320057
Remote Similarity	0.6381	NPC233273
Remote Similarity	0.6381	NPC205546
Remote Similarity	0.6381	NPC189764
Remote Similarity	0.6381	NPC50902
Remote Similarity	0.6348	NPC273814
Remote Similarity	0.6264	NPC478256
Remote Similarity	0.6241	NPC469801
Remote Similarity	0.6239	NPC474873
Remote Similarity	0.6228	NPC127578
Remote Similarity	0.6216	NPC205176
Remote Similarity	0.6216	NPC74035
Remote Similarity	0.6196	NPC315199
Remote Similarity	0.6168	NPC175614
Remote Similarity	0.6161	NPC101106
Remote Similarity	0.6161	NPC135216
Remote Similarity	0.6154	NPC314273
Remote Similarity	0.6154	NPC193280
Remote Similarity	0.6154	NPC472536
Remote Similarity	0.6154	NPC103391
Remote Similarity	0.614	NPC474891
Remote Similarity	0.6121	NPC273215
Remote Similarity	0.6121	NPC295444
Remote Similarity	0.6121	NPC268327
Remote Similarity	0.6095	NPC319473
Remote Similarity	0.6082	NPC474833
Remote Similarity	0.6075	NPC469739
Remote Similarity	0.6055	NPC132931
Remote Similarity	0.6053	NPC287572
Remote Similarity	0.6053	NPC474969
Remote Similarity	0.6053	NPC476034
Remote Similarity	0.6053	NPC471636
Remote Similarity	0.605	NPC201968
Remote Similarity	0.6019	NPC472614
Remote Similarity	0.6018	NPC475918
Remote Similarity	0.5983	NPC279383
Remote Similarity	0.5965	NPC250187
Remote Similarity	0.5957	NPC141325
Remote Similarity	0.5955	NPC471023
Remote Similarity	0.5946	NPC313234
Remote Similarity	0.5932	NPC475988
Remote Similarity	0.5914	NPC476285
Remote Similarity	0.5914	NPC476291
Remote Similarity	0.5914	NPC291196
Remote Similarity	0.5914	NPC103712
Remote Similarity	0.5914	NPC471022
Remote Similarity	0.5909	NPC475758
Remote Similarity	0.5905	NPC39290
Remote Similarity	0.5905	NPC159369
Remote Similarity	0.5897	NPC29501
Remote Similarity	0.5895	NPC314678
Remote Similarity	0.5895	NPC43219
Remote Similarity	0.5895	NPC138435
Remote Similarity	0.5893	NPC72401
Remote Similarity	0.5893	NPC325339
Remote Similarity	0.5882	NPC50694
Remote Similarity	0.5862	NPC298484
Remote Similarity	0.5862	NPC325734
Remote Similarity	0.5859	NPC313911
Remote Similarity	0.5859	NPC314854
Remote Similarity	0.5856	NPC475791
Remote Similarity	0.5856	NPC13175
Remote Similarity	0.5843	NPC55376
Remote Similarity	0.5833	NPC477554
Remote Similarity	0.5833	NPC86064
Remote Similarity	0.5833	NPC288086
Remote Similarity	0.5827	NPC477793
Remote Similarity	0.5827	NPC329919
Remote Similarity	0.5824	NPC477525
Remote Similarity	0.5806	NPC474812
Remote Similarity	0.5795	NPC74617
Remote Similarity	0.5795	NPC150505
Remote Similarity	0.5785	NPC477553
Remote Similarity	0.5784	NPC228638
Remote Similarity	0.5778	NPC77891
Remote Similarity	0.5773	NPC476324
Remote Similarity	0.5773	NPC476130
Remote Similarity	0.5761	NPC129995
Remote Similarity	0.5761	NPC315141
Remote Similarity	0.5752	NPC475149
Remote Similarity	0.5752	NPC471097
Remote Similarity	0.5741	NPC472613
Remote Similarity	0.5738	NPC477555
Remote Similarity	0.573	NPC6795
Remote Similarity	0.5729	NPC476248
Remote Similarity	0.5714	NPC235311
Remote Similarity	0.5714	NPC253468
Remote Similarity	0.568	NPC476183
Remote Similarity	0.5676	NPC4834
Remote Similarity	0.5667	NPC29468
Remote Similarity	0.5664	NPC175531
Remote Similarity	0.5648	NPC472264
Remote Similarity	0.5641	NPC171734
Remote Similarity	0.5635	NPC476184
Remote Similarity	0.5635	NPC476281
Remote Similarity	0.563	NPC476875
Remote Similarity	0.563	NPC170375
Remote Similarity	0.5625	NPC316185
Remote Similarity	0.5625	NPC476241
Remote Similarity	0.5625	NPC476260
Remote Similarity	0.5604	NPC316674
Remote Similarity	0.5603	NPC472615
Remote Similarity	0.5603	NPC201128
Remote Similarity	0.56	NPC127526
Remote Similarity	0.56	NPC245534
Remote Similarity	0.56	NPC55732
Remote Similarity	0.56	NPC315188

Drug Structure

NPD6094 OpenBabel08211708292D 40 41 0 0 1 0 0 0 0 0999 V2000 5.3525 -1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6984 1.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3605 0.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3148 3.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3525 4.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4179 -0.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6178 2.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 4.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 1.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0316 4.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 -0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0390 1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4179 3.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 4.3920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5864 0.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 -0.6354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3244 3.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 1.3783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5864 3.3022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9691 1.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 -0.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3244 0.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8793 4.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8793 -0.2527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0316 -0.2527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 2.3783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9691 2.3783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 3.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9499 1.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1505 -1.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 -0.1011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4349 4.8408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 4.3920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6178 0.8503 0.0000 S 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 -1.4039 3.4155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2713 0.2363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 -2.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4416 -1.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 14 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 36 1 0 0 0 0 15 9 1 1 0 0 0 15 34 1 0 0 0 0 16 21 1 0 0 0 0 16 25 1 0 0 0 0 17 12 1 1 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 18 27 2 3 0 0 0 18 29 1 0 0 0 0 19 13 1 1 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 20 14 1 6 0 0 0 20 24 1 0 0 0 0 20 28 1 0 0 0 0 21 28 2 3 0 0 0 21 30 1 0 0 0 0 22 25 2 3 0 0 0 22 31 1 0 0 0 0 23 26 2 3 0 0 0 23 32 1 0 0 0 0 24 33 2 0 0 0 0 24 34 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 35 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB06176
ChEMBL	CHEMBL1998981
IUPHAR/BPS
PharmaGKB
KEGG Drug	D06637
PubChem CID
ChEBI	61080
CAS Number	128517-07-7

Drug Properties

Molecular Weight	540.21
ALogP	2.0861
MLogP	2.78
XLogP	2.745
HDA	10
HBD	4
Rotatable Bonds	11
TPSA	207.26
RO5 Violation	0