NPASS drugs

Drug Information

Drug ID:	NPD1360
Drug Name:	Chlorambucil
Molecular Formula:	C14H19Cl2NO2
Canonical SMILES:	ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl
Standard InCHI:	InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)
Standard InCHIKey:	JCKYGMPEJWAADB-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1360

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	101
0.1-0.2	874
0.2-0.3	4477
0.3-0.4	14726
0.4-0.5	8272
0.5-0.6	2128
0.6-0.7	293
0.7-0.8	19
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	0.7687	NPC314098
Intermediate Similarity	0.7576	NPC470343
Intermediate Similarity	0.7576	NPC472244
Intermediate Similarity	0.7482	NPC287358
Intermediate Similarity	0.7353	NPC314431
Intermediate Similarity	0.7188	NPC57051
Intermediate Similarity	0.7176	NPC228515
Intermediate Similarity	0.7143	NPC253476
Intermediate Similarity	0.7133	NPC472243
Intermediate Similarity	0.7121	NPC226143
Intermediate Similarity	0.7097	NPC476198
Intermediate Similarity	0.7083	NPC43477
Intermediate Similarity	0.7075	NPC478039
Intermediate Similarity	0.7068	NPC316582
Intermediate Similarity	0.7029	NPC150863
Intermediate Similarity	0.7025	NPC322598
Intermediate Similarity	0.7014	NPC315051
Intermediate Similarity	0.7014	NPC242933
Intermediate Similarity	0.7007	NPC322433
Remote Similarity	0.6992	NPC177684
Remote Similarity	0.6992	NPC291962
Remote Similarity	0.6978	NPC280807
Remote Similarity	0.6978	NPC472245
Remote Similarity	0.6957	NPC72473
Remote Similarity	0.6957	NPC58827
Remote Similarity	0.6957	NPC307437
Remote Similarity	0.694	NPC161956
Remote Similarity	0.694	NPC112373
Remote Similarity	0.694	NPC258531
Remote Similarity	0.6934	NPC205946
Remote Similarity	0.6934	NPC474926
Remote Similarity	0.6918	NPC472241
Remote Similarity	0.6861	NPC317758
Remote Similarity	0.6839	NPC36495
Remote Similarity	0.6829	NPC12730
Remote Similarity	0.6825	NPC67043
Remote Similarity	0.6824	NPC314186
Remote Similarity	0.6815	NPC150323
Remote Similarity	0.6803	NPC324569
Remote Similarity	0.6803	NPC293628
Remote Similarity	0.6803	NPC122493
Remote Similarity	0.6803	NPC10781
Remote Similarity	0.6779	NPC472242
Remote Similarity	0.6765	NPC257490
Remote Similarity	0.6736	NPC173295
Remote Similarity	0.6715	NPC39818
Remote Similarity	0.6712	NPC319645
Remote Similarity	0.6688	NPC478076
Remote Similarity	0.6688	NPC474058
Remote Similarity	0.6667	NPC314223
Remote Similarity	0.6667	NPC229353
Remote Similarity	0.6667	NPC164859
Remote Similarity	0.6667	NPC471317
Remote Similarity	0.6625	NPC472115
Remote Similarity	0.6625	NPC472114
Remote Similarity	0.662	NPC194562
Remote Similarity	0.662	NPC477432
Remote Similarity	0.6605	NPC318183
Remote Similarity	0.6587	NPC291610
Remote Similarity	0.6582	NPC201424
Remote Similarity	0.6582	NPC225319
Remote Similarity	0.6569	NPC179605
Remote Similarity	0.6569	NPC279385
Remote Similarity	0.6569	NPC130931
Remote Similarity	0.6561	NPC123241
Remote Similarity	0.6561	NPC61013
Remote Similarity	0.6541	NPC199737
Remote Similarity	0.6541	NPC99632
Remote Similarity	0.6541	NPC282339
Remote Similarity	0.6533	NPC478040
Remote Similarity	0.6533	NPC308197
Remote Similarity	0.6525	NPC314278
Remote Similarity	0.6522	NPC103292
Remote Similarity	0.6519	NPC193410
Remote Similarity	0.6493	NPC471318
Remote Similarity	0.6481	NPC473484
Remote Similarity	0.6478	NPC309531
Remote Similarity	0.6478	NPC27904
Remote Similarity	0.6478	NPC472102
Remote Similarity	0.6478	NPC248117
Remote Similarity	0.6456	NPC153694
Remote Similarity	0.6456	NPC211525
Remote Similarity	0.6439	NPC313981
Remote Similarity	0.6439	NPC319579
Remote Similarity	0.6438	NPC472120
Remote Similarity	0.6438	NPC472117
Remote Similarity	0.6438	NPC293458
Remote Similarity	0.6438	NPC472101
Remote Similarity	0.6435	NPC127343
Remote Similarity	0.6429	NPC242000
Remote Similarity	0.6429	NPC75496
Remote Similarity	0.6423	NPC476483
Remote Similarity	0.6419	NPC122553
Remote Similarity	0.6418	NPC276949
Remote Similarity	0.6418	NPC35850
Remote Similarity	0.6415	NPC63210
Remote Similarity	0.6415	NPC97380
Remote Similarity	0.6415	NPC310403
Remote Similarity	0.6415	NPC243673
Remote Similarity	0.6415	NPC148468
Remote Similarity	0.6415	NPC471122
Remote Similarity	0.6415	NPC263709
Remote Similarity	0.641	NPC44830
Remote Similarity	0.6408	NPC250476
Remote Similarity	0.6406	NPC178681
Remote Similarity	0.6402	NPC292265
Remote Similarity	0.6402	NPC112336
Remote Similarity	0.6402	NPC474814
Remote Similarity	0.64	NPC470301
Remote Similarity	0.6391	NPC329011
Remote Similarity	0.6389	NPC187231
Remote Similarity	0.6387	NPC144691
Remote Similarity	0.6386	NPC476441
Remote Similarity	0.6385	NPC327481
Remote Similarity	0.6383	NPC192533
Remote Similarity	0.638	NPC78020
Remote Similarity	0.6376	NPC469560
Remote Similarity	0.637	NPC33742
Remote Similarity	0.6364	NPC158854
Remote Similarity	0.6364	NPC212799
Remote Similarity	0.6358	NPC472106
Remote Similarity	0.6357	NPC268534
Remote Similarity	0.6351	NPC471123
Remote Similarity	0.6351	NPC159589
Remote Similarity	0.6345	NPC231382
Remote Similarity	0.6345	NPC316746
Remote Similarity	0.6343	NPC474584
Remote Similarity	0.6341	NPC323164
Remote Similarity	0.6335	NPC35510
Remote Similarity	0.6335	NPC253667
Remote Similarity	0.6335	NPC476231
Remote Similarity	0.6327	NPC162417
Remote Similarity	0.6327	NPC322488
Remote Similarity	0.6327	NPC316104
Remote Similarity	0.6319	NPC278887
Remote Similarity	0.6312	NPC254698
Remote Similarity	0.6311	NPC78154
Remote Similarity	0.631	NPC99043
Remote Similarity	0.631	NPC218594
Remote Similarity	0.6301	NPC476689
Remote Similarity	0.6301	NPC476687
Remote Similarity	0.6301	NPC476685
Remote Similarity	0.6299	NPC146370
Remote Similarity	0.6296	NPC313757
Remote Similarity	0.6294	NPC470317
Remote Similarity	0.6291	NPC316202
Remote Similarity	0.6289	NPC29285
Remote Similarity	0.6282	NPC473329
Remote Similarity	0.628	NPC470971
Remote Similarity	0.628	NPC167724
Remote Similarity	0.628	NPC224970
Remote Similarity	0.628	NPC223595
Remote Similarity	0.6279	NPC202613
Remote Similarity	0.6273	NPC315368
Remote Similarity	0.6271	NPC285773
Remote Similarity	0.6268	NPC226794
Remote Similarity	0.6267	NPC315224
Remote Similarity	0.6258	NPC471124
Remote Similarity	0.6258	NPC470069
Remote Similarity	0.6258	NPC52059
Remote Similarity	0.6257	NPC97584
Remote Similarity	0.625	NPC113946
Remote Similarity	0.6242	NPC471778
Remote Similarity	0.6242	NPC472118
Remote Similarity	0.6242	NPC154602
Remote Similarity	0.6241	NPC84281
Remote Similarity	0.6241	NPC169485
Remote Similarity	0.6241	NPC291027
Remote Similarity	0.6241	NPC317474
Remote Similarity	0.6241	NPC213126
Remote Similarity	0.6231	NPC38262
Remote Similarity	0.623	NPC470877
Remote Similarity	0.6228	NPC149155
Remote Similarity	0.6228	NPC203468
Remote Similarity	0.6228	NPC110500
Remote Similarity	0.6226	NPC161827
Remote Similarity	0.6226	NPC473297
Remote Similarity	0.6221	NPC316141
Remote Similarity	0.6221	NPC52262
Remote Similarity	0.622	NPC41717
Remote Similarity	0.6218	NPC300596
Remote Similarity	0.6218	NPC237649
Remote Similarity	0.6213	NPC474815
Remote Similarity	0.6213	NPC213468
Remote Similarity	0.6212	NPC172170
Remote Similarity	0.6209	NPC314287
Remote Similarity	0.6207	NPC209389
Remote Similarity	0.6207	NPC122235
Remote Similarity	0.6205	NPC355
Remote Similarity	0.6204	NPC197470
Remote Similarity	0.6203	NPC285381
Remote Similarity	0.6196	NPC189116
Remote Similarity	0.6194	NPC264589
Remote Similarity	0.619	NPC267885
Remote Similarity	0.619	NPC264482
Remote Similarity	0.619	NPC203202
Remote Similarity	0.6188	NPC63370
Remote Similarity	0.6188	NPC36836
Remote Similarity	0.6184	NPC471164
Remote Similarity	0.6179	NPC471307

Drug Structure

External Identifiers

TTD	DNC001110; DAP000787
DrugBank	DB00291
ChEMBL	CHEMBL515
IUPHAR/BPS	7143
PharmaGKB	PA448926
KEGG Drug	D00266
PubChem CID	2708
ChEBI	28830
CAS Number	305-03-3

Drug Properties

Molecular Weight	303.08
ALogP	1.1176
MLogP	2.45
XLogP	4.292
HDA	3
HBD	1
Rotatable Bonds	12
TPSA	40.54
RO5 Violation	0