NPASS drugs

Drug Information

Drug ID:	NPD6248
Drug Name:	Belotecan Hydrochloride
Molecular Formula:	C25H27N3O4.ClH
Canonical SMILES:	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)CCNC(C)C.Cl
Standard InCHI:	InChI=1S/C25H27N3O4.ClH/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22;/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3;1H/t25-;/m0./s1
Standard InCHIKey:	SJKBXKKZBKCHET-UQIIZPHYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6248

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	175
0.1-0.2	1172
0.2-0.3	6079
0.3-0.4	13921
0.4-0.5	6017
0.5-0.6	1928
0.6-0.7	1386
0.7-0.8	200
0.8-0.85	1
0.85-0.9	6
0.9-0.95	3
0.95-1	2

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	0.9602	NPC129909
High Similarity	0.9556	NPC192674
High Similarity	0.927	NPC61435
High Similarity	0.9266	NPC311858
High Similarity	0.9153	NPC470003
High Similarity	0.887	NPC28848
High Similarity	0.887	NPC14325
High Similarity	0.8622	NPC74562
High Similarity	0.8622	NPC151781
High Similarity	0.8622	NPC316181
High Similarity	0.8513	NPC477548
Intermediate Similarity	0.8366	NPC128115
Intermediate Similarity	0.7806	NPC245916
Intermediate Similarity	0.7688	NPC65080
Intermediate Similarity	0.7598	NPC474905
Intermediate Similarity	0.7592	NPC24864
Intermediate Similarity	0.759	NPC175474
Intermediate Similarity	0.7576	NPC19692
Intermediate Similarity	0.7576	NPC220151
Intermediate Similarity	0.7571	NPC82070
Intermediate Similarity	0.7537	NPC476115
Intermediate Similarity	0.7512	NPC241024
Intermediate Similarity	0.75	NPC102338
Intermediate Similarity	0.75	NPC196251
Intermediate Similarity	0.75	NPC63199
Intermediate Similarity	0.75	NPC111602
Intermediate Similarity	0.7488	NPC123019
Intermediate Similarity	0.7487	NPC470509
Intermediate Similarity	0.7476	NPC476114
Intermediate Similarity	0.7475	NPC294909
Intermediate Similarity	0.7475	NPC254240
Intermediate Similarity	0.7475	NPC55493
Intermediate Similarity	0.7475	NPC128265
Intermediate Similarity	0.7475	NPC199851
Intermediate Similarity	0.7475	NPC312870
Intermediate Similarity	0.7463	NPC52557
Intermediate Similarity	0.7463	NPC277350
Intermediate Similarity	0.7453	NPC52254
Intermediate Similarity	0.7438	NPC471944
Intermediate Similarity	0.7436	NPC280290
Intermediate Similarity	0.7432	NPC471458
Intermediate Similarity	0.743	NPC470440
Intermediate Similarity	0.7423	NPC472110
Intermediate Similarity	0.7423	NPC472109
Intermediate Similarity	0.7409	NPC91179
Intermediate Similarity	0.7406	NPC174788
Intermediate Similarity	0.74	NPC57994
Intermediate Similarity	0.74	NPC289299
Intermediate Similarity	0.7395	NPC475271
Intermediate Similarity	0.7389	NPC249150
Intermediate Similarity	0.7389	NPC79129
Intermediate Similarity	0.7389	NPC49196
Intermediate Similarity	0.7389	NPC470497
Intermediate Similarity	0.7389	NPC195461
Intermediate Similarity	0.7389	NPC81654
Intermediate Similarity	0.7389	NPC313985
Intermediate Similarity	0.7387	NPC472113
Intermediate Similarity	0.7385	NPC228835
Intermediate Similarity	0.7377	NPC281094
Intermediate Similarity	0.7368	NPC470498
Intermediate Similarity	0.7363	NPC102592
Intermediate Similarity	0.7363	NPC79356
Intermediate Similarity	0.7358	NPC11126
Intermediate Similarity	0.7358	NPC270009
Intermediate Similarity	0.7351	NPC299594
Intermediate Similarity	0.7346	NPC477979
Intermediate Similarity	0.734	NPC32200
Intermediate Similarity	0.7337	NPC470507
Intermediate Similarity	0.7333	NPC472108
Intermediate Similarity	0.7333	NPC235900
Intermediate Similarity	0.7333	NPC139291
Intermediate Similarity	0.733	NPC161861
Intermediate Similarity	0.7323	NPC46413
Intermediate Similarity	0.7309	NPC470784
Intermediate Similarity	0.7309	NPC470785
Intermediate Similarity	0.7308	NPC37548
Intermediate Similarity	0.7306	NPC326575
Intermediate Similarity	0.7304	NPC214428
Intermediate Similarity	0.7291	NPC470499
Intermediate Similarity	0.7291	NPC50503
Intermediate Similarity	0.7291	NPC212213
Intermediate Similarity	0.7291	NPC239954
Intermediate Similarity	0.7286	NPC472112
Intermediate Similarity	0.7286	NPC314333
Intermediate Similarity	0.7273	NPC472323
Intermediate Similarity	0.7273	NPC473320
Intermediate Similarity	0.7269	NPC155444
Intermediate Similarity	0.7268	NPC300183
Intermediate Similarity	0.7265	NPC184680
Intermediate Similarity	0.7264	NPC471284
Intermediate Similarity	0.7259	NPC133003
Intermediate Similarity	0.7245	NPC472444
Intermediate Similarity	0.7245	NPC469358
Intermediate Similarity	0.7245	NPC470205
Intermediate Similarity	0.724	NPC89987
Intermediate Similarity	0.724	NPC472123
Intermediate Similarity	0.7222	NPC66210
Intermediate Similarity	0.7222	NPC2395
Intermediate Similarity	0.7208	NPC21429
Intermediate Similarity	0.7207	NPC323752
Intermediate Similarity	0.7207	NPC238499
Intermediate Similarity	0.7206	NPC168911
Intermediate Similarity	0.7196	NPC21174
Intermediate Similarity	0.7196	NPC271734
Intermediate Similarity	0.7196	NPC96131
Intermediate Similarity	0.7196	NPC312645
Intermediate Similarity	0.7196	NPC271797
Intermediate Similarity	0.7196	NPC8104
Intermediate Similarity	0.719	NPC478158
Intermediate Similarity	0.7188	NPC6982
Intermediate Similarity	0.7186	NPC17059
Intermediate Similarity	0.7184	NPC475506
Intermediate Similarity	0.7183	NPC478157
Intermediate Similarity	0.7179	NPC219336
Intermediate Similarity	0.7179	NPC472443
Intermediate Similarity	0.7176	NPC472099
Intermediate Similarity	0.7173	NPC317430
Intermediate Similarity	0.7172	NPC79062
Intermediate Similarity	0.7172	NPC472107
Intermediate Similarity	0.7165	NPC472122
Intermediate Similarity	0.7165	NPC24594
Intermediate Similarity	0.7163	NPC281049
Intermediate Similarity	0.7157	NPC472104
Intermediate Similarity	0.7151	NPC38736
Intermediate Similarity	0.715	NPC34508
Intermediate Similarity	0.715	NPC155143
Intermediate Similarity	0.7143	NPC15840
Intermediate Similarity	0.7143	NPC469896
Intermediate Similarity	0.7143	NPC194881
Intermediate Similarity	0.7136	NPC135601
Intermediate Similarity	0.7136	NPC141612
Intermediate Similarity	0.7136	NPC17273
Intermediate Similarity	0.7136	NPC478077
Intermediate Similarity	0.7136	NPC94752
Intermediate Similarity	0.713	NPC323198
Intermediate Similarity	0.7128	NPC15573
Intermediate Similarity	0.7128	NPC183662
Intermediate Similarity	0.7128	NPC217372
Intermediate Similarity	0.7123	NPC235885
Intermediate Similarity	0.7122	NPC473640
Intermediate Similarity	0.7121	NPC472119
Intermediate Similarity	0.7121	NPC258480
Intermediate Similarity	0.712	NPC187951
Intermediate Similarity	0.7114	NPC469501
Intermediate Similarity	0.7114	NPC329858
Intermediate Similarity	0.7114	NPC469470
Intermediate Similarity	0.7113	NPC189812
Intermediate Similarity	0.7113	NPC329688
Intermediate Similarity	0.711	NPC478141
Intermediate Similarity	0.7105	NPC478182
Intermediate Similarity	0.7105	NPC478184
Intermediate Similarity	0.7104	NPC56109
Intermediate Similarity	0.7104	NPC191382
Intermediate Similarity	0.7104	NPC478186
Intermediate Similarity	0.7097	NPC272174
Intermediate Similarity	0.7095	NPC225821
Intermediate Similarity	0.7095	NPC46225
Intermediate Similarity	0.7094	NPC198673
Intermediate Similarity	0.7092	NPC133261
Intermediate Similarity	0.7092	NPC176199
Intermediate Similarity	0.7092	NPC215795
Intermediate Similarity	0.7092	NPC12649
Intermediate Similarity	0.7091	NPC24370
Intermediate Similarity	0.7091	NPC319232
Intermediate Similarity	0.7089	NPC475778
Intermediate Similarity	0.7088	NPC242556
Intermediate Similarity	0.7087	NPC293917
Intermediate Similarity	0.7079	NPC472097
Intermediate Similarity	0.7079	NPC243716
Intermediate Similarity	0.7075	NPC234999
Intermediate Similarity	0.7073	NPC469736
Intermediate Similarity	0.707	NPC148183
Intermediate Similarity	0.707	NPC152768
Intermediate Similarity	0.7069	NPC14812
Intermediate Similarity	0.7067	NPC162730
Intermediate Similarity	0.7067	NPC272549
Intermediate Similarity	0.7067	NPC474116
Intermediate Similarity	0.7065	NPC213629
Intermediate Similarity	0.7065	NPC34271
Intermediate Similarity	0.7062	NPC258062
Intermediate Similarity	0.7062	NPC127677
Intermediate Similarity	0.7059	NPC294693
Intermediate Similarity	0.7059	NPC476491
Intermediate Similarity	0.7056	NPC187827
Intermediate Similarity	0.7056	NPC472105
Intermediate Similarity	0.7056	NPC89508
Intermediate Similarity	0.705	NPC235684
Intermediate Similarity	0.7044	NPC472292
Intermediate Similarity	0.7041	NPC68354
Intermediate Similarity	0.704	NPC14288
Intermediate Similarity	0.703	NPC324091
Intermediate Similarity	0.7026	NPC275305
Intermediate Similarity	0.7026	NPC37423
Intermediate Similarity	0.7024	NPC472293
Intermediate Similarity	0.702	NPC113626
Intermediate Similarity	0.7018	NPC61813
Intermediate Similarity	0.7016	NPC311276
Intermediate Similarity	0.7016	NPC40779
Intermediate Similarity	0.701	NPC81802
Intermediate Similarity	0.701	NPC472295

Drug Structure

NPD6248 OpenBabel08211709092D 35 38 0 0 1 0 0 0 0 0999 V2000 6.5619 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 -6.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 -8.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5837 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 -2.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3439 -4.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 -2.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0312 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2431 -5.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4070 -2.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7187 -4.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0941 -4.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 -7.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0313 -4.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 -3.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8754 -3.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2502 -3.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2504 -2.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1882 -2.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5630 -2.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8756 -2.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4066 -4.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9384 -2.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0945 -2.2699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3447 -6.7327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 -2.2691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5628 -3.7312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4066 -5.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8234 -2.2466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6056 -1.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9382 -3.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7032 -1.1611 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 -7.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0948 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 14 1 0 0 0 0 3 14 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 16 2 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 26 1 0 0 0 0 11 19 1 0 0 0 0 11 21 2 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 23 29 2 0 0 0 0 24 25 1 0 0 0 0 24 30 2 0 0 0 0 24 32 1 0 0 0 0 25 4 1 1 0 0 0 25 31 1 0 0 0 0 26 34 1 0 0 0 0 31 35 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	433.20
ALogP	-1.688
MLogP	3.44
XLogP	2.677
HDA	7
HBD	2
Rotatable Bonds	9
TPSA	91.76
RO5 Violation	0