NPASS drugs

Drug Information

Drug ID:	NPD6077
Drug Name:	KW-2149
Molecular Formula:	C24H34N6O8S2
Canonical SMILES:	CO[C@@]12[C@H]3N[C@H]3CN2C2=C([C@H]1COC(=N)O)C(=O)C(=C(C2=O)C)NCCSSCCN=C(CC[C@@H](C(=O)O)N)O
Standard InCHI:	InChI=1S/C24H34N6O8S2/c1-11-17(28-6-8-40-39-7-5-27-15(31)4-3-13(25)22(34)35)20(33)16-12(10-38-23(26)36)24(37-2)21-14(29-21)9-30(24)18(16)19(11)32/h12-14,21,28-29H,3-10,25H2,1-2H3,(H2,26,36)(H,27,31)(H,34,35)/t12-,13+,14+,21+,24-/m1/s1
Standard InCHIKey:	BIOSTZMAOGCGSC-CYUGEGSCSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6077

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	75
0.1-0.2	788
0.2-0.3	12071
0.3-0.4	14066
0.4-0.5	3363
0.5-0.6	519
0.6-0.7	6
0.7-0.8	0
0.8-0.85	1
0.85-0.9	1
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
High Similarity	0.8527	NPC139867
Intermediate Similarity	0.8175	NPC315011
Remote Similarity	0.6306	NPC473955
Remote Similarity	0.6225	NPC473249
Remote Similarity	0.6159	NPC309525
Remote Similarity	0.6129	NPC133089
Remote Similarity	0.6054	NPC201968
Remote Similarity	0.6028	NPC241394
Remote Similarity	0.5987	NPC313348
Remote Similarity	0.5987	NPC470653
Remote Similarity	0.5987	NPC470654
Remote Similarity	0.5987	NPC475987
Remote Similarity	0.5987	NPC470650
Remote Similarity	0.5976	NPC475342
Remote Similarity	0.5957	NPC128303
Remote Similarity	0.5949	NPC471256
Remote Similarity	0.5944	NPC207820
Remote Similarity	0.5944	NPC15413
Remote Similarity	0.5926	NPC477399
Remote Similarity	0.5926	NPC477401
Remote Similarity	0.5918	NPC471645
Remote Similarity	0.5918	NPC50694
Remote Similarity	0.5912	NPC477400
Remote Similarity	0.5897	NPC307165
Remote Similarity	0.5894	NPC315188
Remote Similarity	0.5867	NPC471261
Remote Similarity	0.586	NPC120335
Remote Similarity	0.5848	NPC477398
Remote Similarity	0.5839	NPC209734
Remote Similarity	0.5839	NPC40663
Remote Similarity	0.5828	NPC11379
Remote Similarity	0.5796	NPC41162
Remote Similarity	0.5787	NPC473000
Remote Similarity	0.5786	NPC476158
Remote Similarity	0.5775	NPC469895
Remote Similarity	0.5762	NPC469899
Remote Similarity	0.5758	NPC77905
Remote Similarity	0.5752	NPC471262
Remote Similarity	0.574	NPC2501
Remote Similarity	0.5724	NPC171734
Remote Similarity	0.5724	NPC470652
Remote Similarity	0.5724	NPC13351
Remote Similarity	0.5723	NPC52748
Remote Similarity	0.5723	NPC316244
Remote Similarity	0.5714	NPC82129
Remote Similarity	0.5714	NPC469901
Remote Similarity	0.5714	NPC476875
Remote Similarity	0.5714	NPC475440
Remote Similarity	0.5705	NPC103391
Remote Similarity	0.5705	NPC247902
Remote Similarity	0.5705	NPC262880
Remote Similarity	0.5705	NPC472536
Remote Similarity	0.5705	NPC259586
Remote Similarity	0.5695	NPC174463
Remote Similarity	0.5686	NPC160688
Remote Similarity	0.5671	NPC315848
Remote Similarity	0.5671	NPC315210
Remote Similarity	0.5669	NPC173173
Remote Similarity	0.5667	NPC470621
Remote Similarity	0.5667	NPC288109
Remote Similarity	0.5667	NPC222481
Remote Similarity	0.5662	NPC236322
Remote Similarity	0.5655	NPC271562
Remote Similarity	0.5646	NPC127578
Remote Similarity	0.5641	NPC471263
Remote Similarity	0.564	NPC473341
Remote Similarity	0.564	NPC122590
Remote Similarity	0.5639	NPC69374
Remote Similarity	0.5639	NPC90476
Remote Similarity	0.5633	NPC469387
Remote Similarity	0.5628	NPC469900
Remote Similarity	0.5625	NPC323720
Remote Similarity	0.5621	NPC230849
Remote Similarity	0.5608	NPC59249
Remote Similarity	0.5603	NPC220234
Remote Similarity	0.56	NPC469423

Drug Structure

NPD6077 OpenBabel08211708292D 48 51 0 0 1 0 0 0 0 0999 V2000 3.3693 -0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 2.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2406 1.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3532 1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6927 1.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 1.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8053 1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1449 1.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 -0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 2.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 0.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0135 1.8939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1271 1.4153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6346 0.0002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4666 1.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 1.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 1.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6527 -0.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 1.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6338 0.9582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1262 0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 4.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 1.4261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0145 1.9266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 4.6090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5792 1.4183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 1.9356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4638 0.4799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4675 2.9538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6519 -1.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 2.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2388 -0.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0127 -0.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 5.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2778 2.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 3.5282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9188 1.9326 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0314 1.4213 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.9010 1.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0154 2.9508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 5.4985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3718 2.9598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 0.4808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3549 3.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9001 0.3896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6464 6.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 6 0 0 0 13 3 1 6 0 0 0 13 22 1 0 0 0 0 13 25 1 0 0 0 0 14 9 1 6 0 0 0 14 21 1 0 0 0 0 14 29 1 0 0 0 0 15 27 2 3 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 32 2 0 0 0 0 20 33 2 0 0 0 0 21 24 1 6 0 0 0 21 29 1 0 0 0 0 22 34 2 0 0 0 0 22 35 1 0 0 0 0 23 26 2 0 0 0 0 23 36 1 0 0 0 0 23 38 1 0 0 0 0 24 30 1 0 0 0 0 24 37 1 1 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 31 46 1 0 0 0 0 35 47 1 0 0 0 0 36 48 1 0 0 0 0 39 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008931
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	598.19
ALogP	-1.4869
MLogP	2.34
XLogP	-1.914
HDA	14
HBD	7
Rotatable Bonds	22
TPSA	280.4
RO5 Violation	3