NPASS drugs

Drug Information

Drug ID:	NPD5999
Drug Name:	Lexibulin (Iv Infusion, Cancer), Ym Biosciences; Lexibulin
Molecular Formula:	C24H30N6O2
Canonical SMILES:	CCC[C@@H](c1cccnc1)N=c1[nH]c(ncc1C)c1ccc(c(c1)OC)NC(=NCC)O
Standard InCHI:	InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m0/s1
Standard InCHIKey:	MTJHLONVHHPNSI-IBGZPJMESA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5999

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	363
0.1-0.2	2833
0.2-0.3	9712
0.3-0.4	6410
0.4-0.5	7947
0.5-0.6	2574
0.6-0.7	934
0.7-0.8	117
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	0.7805	NPC162530
Intermediate Similarity	0.7704	NPC307963
Intermediate Similarity	0.7673	NPC274291
Intermediate Similarity	0.7673	NPC264166
Intermediate Similarity	0.7673	NPC47059
Intermediate Similarity	0.7673	NPC118832
Intermediate Similarity	0.7673	NPC165349
Intermediate Similarity	0.7673	NPC329708
Intermediate Similarity	0.7624	NPC475774
Intermediate Similarity	0.7624	NPC245816
Intermediate Similarity	0.7624	NPC476138
Intermediate Similarity	0.7568	NPC118511
Intermediate Similarity	0.7562	NPC315957
Intermediate Similarity	0.7561	NPC477111
Intermediate Similarity	0.7551	NPC76748
Intermediate Similarity	0.7513	NPC92111
Intermediate Similarity	0.75	NPC296527
Intermediate Similarity	0.75	NPC26679
Intermediate Similarity	0.7488	NPC173080
Intermediate Similarity	0.7476	NPC476465
Intermediate Similarity	0.7475	NPC133140
Intermediate Similarity	0.7475	NPC19872
Intermediate Similarity	0.7475	NPC195268
Intermediate Similarity	0.7452	NPC208284
Intermediate Similarity	0.745	NPC251090
Intermediate Similarity	0.744	NPC185782
Intermediate Similarity	0.7419	NPC177404
Intermediate Similarity	0.7415	NPC285558
Intermediate Similarity	0.7407	NPC314940
Intermediate Similarity	0.7407	NPC473764
Intermediate Similarity	0.7393	NPC470799
Intermediate Similarity	0.7393	NPC8022
Intermediate Similarity	0.7389	NPC176538
Intermediate Similarity	0.7379	NPC477113
Intermediate Similarity	0.7373	NPC257851
Intermediate Similarity	0.7371	NPC161887
Intermediate Similarity	0.7371	NPC17565
Intermediate Similarity	0.7358	NPC473513
Intermediate Similarity	0.7333	NPC94157
Intermediate Similarity	0.7327	NPC267928
Intermediate Similarity	0.7326	NPC471177
Intermediate Similarity	0.7326	NPC59779
Intermediate Similarity	0.7326	NPC124542
Intermediate Similarity	0.7318	NPC469554
Intermediate Similarity	0.7318	NPC101543
Intermediate Similarity	0.7315	NPC65277
Intermediate Similarity	0.7304	NPC329793
Intermediate Similarity	0.7299	NPC476287
Intermediate Similarity	0.7277	NPC252590
Intermediate Similarity	0.7259	NPC42591
Intermediate Similarity	0.7256	NPC132642
Intermediate Similarity	0.7255	NPC476582
Intermediate Similarity	0.7255	NPC4071
Intermediate Similarity	0.7255	NPC476578
Intermediate Similarity	0.7255	NPC287437
Intermediate Similarity	0.7249	NPC471178
Intermediate Similarity	0.7245	NPC176127
Intermediate Similarity	0.724	NPC49547
Intermediate Similarity	0.7236	NPC242928
Intermediate Similarity	0.7232	NPC30540
Intermediate Similarity	0.723	NPC477110
Intermediate Similarity	0.7225	NPC18348
Intermediate Similarity	0.7225	NPC287208
Intermediate Similarity	0.7217	NPC266931
Intermediate Similarity	0.7207	NPC180504
Intermediate Similarity	0.7194	NPC219963
Intermediate Similarity	0.7194	NPC266551
Intermediate Similarity	0.7188	NPC121658
Intermediate Similarity	0.7188	NPC14651
Intermediate Similarity	0.7182	NPC314954
Intermediate Similarity	0.7172	NPC20249
Intermediate Similarity	0.7171	NPC128823
Intermediate Similarity	0.7169	NPC470018
Intermediate Similarity	0.7163	NPC16452
Intermediate Similarity	0.7163	NPC476581
Intermediate Similarity	0.7163	NPC36229
Intermediate Similarity	0.7149	NPC208522
Intermediate Similarity	0.7143	NPC82548
Intermediate Similarity	0.7136	NPC477019
Intermediate Similarity	0.7136	NPC74575
Intermediate Similarity	0.7135	NPC476518
Intermediate Similarity	0.7129	NPC470164
Intermediate Similarity	0.7129	NPC323345
Intermediate Similarity	0.7113	NPC312872
Intermediate Similarity	0.7101	NPC232727
Intermediate Similarity	0.7098	NPC24802
Intermediate Similarity	0.7097	NPC26872
Intermediate Similarity	0.7094	NPC84853
Intermediate Similarity	0.7089	NPC112206
Intermediate Similarity	0.7089	NPC202605
Intermediate Similarity	0.7087	NPC476167
Intermediate Similarity	0.7085	NPC314002
Intermediate Similarity	0.7081	NPC475070
Intermediate Similarity	0.7075	NPC471304
Intermediate Similarity	0.7074	NPC26850
Intermediate Similarity	0.7062	NPC475910
Intermediate Similarity	0.7059	NPC473185
Intermediate Similarity	0.7056	NPC478074
Intermediate Similarity	0.7053	NPC329747
Intermediate Similarity	0.7053	NPC234197
Intermediate Similarity	0.7051	NPC193267
Intermediate Similarity	0.7051	NPC213530
Intermediate Similarity	0.7051	NPC292958
Intermediate Similarity	0.705	NPC171171
Intermediate Similarity	0.7044	NPC99666
Intermediate Similarity	0.7039	NPC192315
Intermediate Similarity	0.7035	NPC204717
Intermediate Similarity	0.7035	NPC472061
Intermediate Similarity	0.7026	NPC26543
Intermediate Similarity	0.7024	NPC13880
Intermediate Similarity	0.7019	NPC31930
Intermediate Similarity	0.7014	NPC193238
Intermediate Similarity	0.7014	NPC132631
Intermediate Similarity	0.7014	NPC103687
Intermediate Similarity	0.7014	NPC313189
Intermediate Similarity	0.701	NPC226202
Intermediate Similarity	0.7009	NPC316981
Remote Similarity	0.6995	NPC290689
Remote Similarity	0.6995	NPC199667
Remote Similarity	0.6995	NPC5145
Remote Similarity	0.6995	NPC167860
Remote Similarity	0.6995	NPC123976
Remote Similarity	0.6991	NPC288349
Remote Similarity	0.699	NPC224928
Remote Similarity	0.6986	NPC310118
Remote Similarity	0.6985	NPC220765
Remote Similarity	0.6982	NPC157931
Remote Similarity	0.6977	NPC469592
Remote Similarity	0.6977	NPC471080
Remote Similarity	0.6974	NPC111624
Remote Similarity	0.6971	NPC121772
Remote Similarity	0.697	NPC168486
Remote Similarity	0.697	NPC222592
Remote Similarity	0.6967	NPC472111
Remote Similarity	0.6957	NPC142385
Remote Similarity	0.6955	NPC216612
Remote Similarity	0.6954	NPC184964
Remote Similarity	0.6952	NPC223427
Remote Similarity	0.695	NPC284559
Remote Similarity	0.695	NPC84478
Remote Similarity	0.6948	NPC473181
Remote Similarity	0.6942	NPC242209
Remote Similarity	0.6935	NPC474798
Remote Similarity	0.6935	NPC470474
Remote Similarity	0.6931	NPC66083
Remote Similarity	0.693	NPC296482
Remote Similarity	0.693	NPC202768
Remote Similarity	0.693	NPC473180
Remote Similarity	0.693	NPC53069
Remote Similarity	0.693	NPC251160
Remote Similarity	0.6927	NPC289786
Remote Similarity	0.6923	NPC130570
Remote Similarity	0.6923	NPC187558
Remote Similarity	0.6916	NPC295228
Remote Similarity	0.6912	NPC170114
Remote Similarity	0.6908	NPC77555
Remote Similarity	0.6905	NPC470678
Remote Similarity	0.6904	NPC203754
Remote Similarity	0.6904	NPC150048
Remote Similarity	0.6902	NPC471323
Remote Similarity	0.6895	NPC473179
Remote Similarity	0.6889	NPC475253
Remote Similarity	0.6875	NPC239954
Remote Similarity	0.6869	NPC174672
Remote Similarity	0.6869	NPC469589
Remote Similarity	0.6869	NPC174758
Remote Similarity	0.6867	NPC471891
Remote Similarity	0.6866	NPC284678
Remote Similarity	0.6866	NPC470549
Remote Similarity	0.6854	NPC135549
Remote Similarity	0.6854	NPC471322
Remote Similarity	0.6851	NPC56271
Remote Similarity	0.6849	NPC469594
Remote Similarity	0.6849	NPC96321
Remote Similarity	0.6845	NPC198673
Remote Similarity	0.6842	NPC18487
Remote Similarity	0.684	NPC470500
Remote Similarity	0.684	NPC470930
Remote Similarity	0.6839	NPC473057
Remote Similarity	0.6837	NPC11464
Remote Similarity	0.6837	NPC470020
Remote Similarity	0.6835	NPC476161
Remote Similarity	0.6834	NPC42979
Remote Similarity	0.6833	NPC60621
Remote Similarity	0.683	NPC110151
Remote Similarity	0.6828	NPC141053
Remote Similarity	0.682	NPC236668
Remote Similarity	0.6818	NPC224764
Remote Similarity	0.6814	NPC476451
Remote Similarity	0.6814	NPC477112
Remote Similarity	0.6812	NPC473183
Remote Similarity	0.6809	NPC472031
Remote Similarity	0.6809	NPC472067
Remote Similarity	0.6809	NPC472066
Remote Similarity	0.6804	NPC469727
Remote Similarity	0.6802	NPC122463
Remote Similarity	0.68	NPC478032
Remote Similarity	0.6798	NPC204385
Remote Similarity	0.6796	NPC324149
Remote Similarity	0.6794	NPC168911

Drug Structure

NPD5999 OpenBabel08211708292D 35 37 0 0 1 0 0 0 0 0999 V2000 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 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 -4.3301 -0.5000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 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 0.0000 -2.0000 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 -0.8660 -1.5000 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 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 1 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 -0.5000 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 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 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 6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 16 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 20 1 0 0 0 0 12 25 2 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 15 18 2 0 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 19 8 1 1 0 0 0 19 28 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 32 1 0 0 0 0 22 28 2 3 0 0 0 22 30 1 0 0 0 0 23 27 2 0 0 0 0 23 30 1 0 0 0 0 24 26 2 3 0 0 0 24 29 1 0 0 0 0 24 31 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016568
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	434.24
ALogP	-1.2888
MLogP	3.22
XLogP	4.286
HDA	7
HBD	3
Rotatable Bonds	14
TPSA	103.49
RO5 Violation	0