NPASS drugs

Drug Information

Drug ID:	NPD7459
Drug Name:	Brostallicin
Molecular Formula:	C30H35BrN12O5
Canonical SMILES:	NC(=N)NCCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)N=C(C(=C)Br)O
Standard InCHI:	InChI=1S/C30H35BrN12O5/c1-16(31)25(44)36-17-9-22(41(3)12-17)27(46)38-19-11-24(43(5)14-19)29(48)39-20-10-23(42(4)15-20)28(47)37-18-8-21(40(2)13-18)26(45)34-6-7-35-30(32)33/h8-15H,1,6-7H2,2-5H3,(H,34,45)(H,36,44)(H,37,47)(H,38,46)(H,39,48)(H4,32,33,35)
Standard InCHIKey:	RXOVOXFAAGIKDQ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7459

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	816
0.1-0.2	10791
0.2-0.3	14385
0.3-0.4	1847
0.4-0.5	1782
0.5-0.6	1031
0.6-0.7	202
0.7-0.8	32
0.8-0.85	1
0.85-0.9	3
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	0.8933	NPC270834
High Similarity	0.882	NPC40530
High Similarity	0.882	NPC314281
Intermediate Similarity	0.8495	NPC210123
Intermediate Similarity	0.7716	NPC174281
Intermediate Similarity	0.7716	NPC475286
Intermediate Similarity	0.7688	NPC54214
Intermediate Similarity	0.7665	NPC329765
Intermediate Similarity	0.7665	NPC48117
Intermediate Similarity	0.7665	NPC476526
Intermediate Similarity	0.7638	NPC19696
Intermediate Similarity	0.7638	NPC136957
Intermediate Similarity	0.7617	NPC476527
Intermediate Similarity	0.7526	NPC63571
Intermediate Similarity	0.7526	NPC111566
Intermediate Similarity	0.75	NPC227489
Intermediate Similarity	0.75	NPC28096
Intermediate Similarity	0.75	NPC226835
Intermediate Similarity	0.75	NPC476421
Intermediate Similarity	0.7487	NPC310633
Intermediate Similarity	0.7427	NPC476524
Intermediate Similarity	0.7421	NPC178664
Intermediate Similarity	0.7419	NPC476418
Intermediate Similarity	0.7358	NPC469717
Intermediate Similarity	0.7343	NPC476525
Intermediate Similarity	0.73	NPC19342
Intermediate Similarity	0.7292	NPC136441
Intermediate Similarity	0.7268	NPC469716
Intermediate Similarity	0.7245	NPC469814
Intermediate Similarity	0.722	NPC9635
Intermediate Similarity	0.7219	NPC473706
Intermediate Similarity	0.7174	NPC472260
Intermediate Similarity	0.715	NPC97106
Intermediate Similarity	0.7143	NPC206148
Intermediate Similarity	0.7044	NPC476414
Intermediate Similarity	0.7021	NPC27296
Remote Similarity	0.6995	NPC476413
Remote Similarity	0.6951	NPC69843
Remote Similarity	0.6912	NPC267811
Remote Similarity	0.6889	NPC472288
Remote Similarity	0.6867	NPC66642
Remote Similarity	0.6844	NPC470323
Remote Similarity	0.6837	NPC80528
Remote Similarity	0.6832	NPC112489
Remote Similarity	0.6825	NPC317701
Remote Similarity	0.6814	NPC935
Remote Similarity	0.6814	NPC267078
Remote Similarity	0.68	NPC184932
Remote Similarity	0.68	NPC472861
Remote Similarity	0.6788	NPC306160
Remote Similarity	0.6784	NPC474357
Remote Similarity	0.6753	NPC474383
Remote Similarity	0.675	NPC16659
Remote Similarity	0.6749	NPC46022
Remote Similarity	0.6737	NPC474236
Remote Similarity	0.6734	NPC473380
Remote Similarity	0.6734	NPC240088
Remote Similarity	0.67	NPC265710
Remote Similarity	0.6683	NPC46811
Remote Similarity	0.6667	NPC171317
Remote Similarity	0.6636	NPC473376
Remote Similarity	0.6635	NPC188821
Remote Similarity	0.6635	NPC474180
Remote Similarity	0.662	NPC116555
Remote Similarity	0.6618	NPC476460
Remote Similarity	0.6593	NPC291517
Remote Similarity	0.6588	NPC474389
Remote Similarity	0.6582	NPC233380
Remote Similarity	0.655	NPC37268
Remote Similarity	0.6543	NPC260041
Remote Similarity	0.6531	NPC73687
Remote Similarity	0.6503	NPC23215
Remote Similarity	0.65	NPC470702
Remote Similarity	0.65	NPC473218
Remote Similarity	0.65	NPC71236
Remote Similarity	0.6488	NPC477003
Remote Similarity	0.6486	NPC147983
Remote Similarity	0.6486	NPC177996
Remote Similarity	0.6476	NPC304203
Remote Similarity	0.6476	NPC326422
Remote Similarity	0.6471	NPC470703
Remote Similarity	0.6471	NPC282247
Remote Similarity	0.6456	NPC99939
Remote Similarity	0.6456	NPC476423
Remote Similarity	0.6456	NPC308931
Remote Similarity	0.6455	NPC320968
Remote Similarity	0.6438	NPC107077
Remote Similarity	0.6438	NPC223791
Remote Similarity	0.6422	NPC54420
Remote Similarity	0.6418	NPC271927
Remote Similarity	0.6404	NPC19170
Remote Similarity	0.6402	NPC477004
Remote Similarity	0.6396	NPC253687
Remote Similarity	0.6396	NPC54744
Remote Similarity	0.6392	NPC33229
Remote Similarity	0.6391	NPC156003
Remote Similarity	0.6388	NPC327095
Remote Similarity	0.6388	NPC312942
Remote Similarity	0.638	NPC54981
Remote Similarity	0.6368	NPC469976
Remote Similarity	0.6364	NPC162860
Remote Similarity	0.6364	NPC213629
Remote Similarity	0.636	NPC40455
Remote Similarity	0.636	NPC476817
Remote Similarity	0.6346	NPC94752
Remote Similarity	0.633	NPC88115
Remote Similarity	0.6327	NPC63109
Remote Similarity	0.6326	NPC153123
Remote Similarity	0.6326	NPC268744
Remote Similarity	0.6326	NPC201266
Remote Similarity	0.6326	NPC475914
Remote Similarity	0.6326	NPC220797
Remote Similarity	0.6326	NPC474318
Remote Similarity	0.632	NPC297862
Remote Similarity	0.6306	NPC82370
Remote Similarity	0.6303	NPC17487
Remote Similarity	0.6303	NPC201831
Remote Similarity	0.6296	NPC166209
Remote Similarity	0.6296	NPC77241
Remote Similarity	0.6296	NPC269203
Remote Similarity	0.6296	NPC13456
Remote Similarity	0.6286	NPC209917
Remote Similarity	0.6283	NPC475736
Remote Similarity	0.6278	NPC471193
Remote Similarity	0.6278	NPC471194
Remote Similarity	0.6278	NPC153980
Remote Similarity	0.6278	NPC6865
Remote Similarity	0.6276	NPC477108
Remote Similarity	0.6276	NPC477109
Remote Similarity	0.6276	NPC477107
Remote Similarity	0.627	NPC150592
Remote Similarity	0.6267	NPC470731
Remote Similarity	0.6267	NPC470732
Remote Similarity	0.626	NPC77101
Remote Similarity	0.6256	NPC324091
Remote Similarity	0.6244	NPC71238
Remote Similarity	0.6239	NPC106757
Remote Similarity	0.6239	NPC238945
Remote Similarity	0.6238	NPC17059
Remote Similarity	0.6233	NPC72956
Remote Similarity	0.6225	NPC469529
Remote Similarity	0.622	NPC133003
Remote Similarity	0.6219	NPC474696
Remote Similarity	0.6218	NPC100726
Remote Similarity	0.6216	NPC20021
Remote Similarity	0.6214	NPC11126
Remote Similarity	0.6211	NPC197068
Remote Similarity	0.6204	NPC131887
Remote Similarity	0.6195	NPC476419
Remote Similarity	0.6175	NPC293917
Remote Similarity	0.6172	NPC228835
Remote Similarity	0.6169	NPC2414
Remote Similarity	0.6165	NPC284775
Remote Similarity	0.6157	NPC474195
Remote Similarity	0.6157	NPC167710
Remote Similarity	0.6154	NPC191415
Remote Similarity	0.6154	NPC473878
Remote Similarity	0.6148	NPC478030
Remote Similarity	0.6147	NPC229893
Remote Similarity	0.614	NPC477714
Remote Similarity	0.6139	NPC478183
Remote Similarity	0.6136	NPC138562
Remote Similarity	0.6133	NPC477413
Remote Similarity	0.6129	NPC473640
Remote Similarity	0.6124	NPC470205
Remote Similarity	0.6123	NPC471192
Remote Similarity	0.6123	NPC36405
Remote Similarity	0.6121	NPC474196
Remote Similarity	0.6119	NPC475506
Remote Similarity	0.6119	NPC478182
Remote Similarity	0.6111	NPC102592
Remote Similarity	0.6111	NPC79356
Remote Similarity	0.6106	NPC477042
Remote Similarity	0.6106	NPC182940
Remote Similarity	0.6104	NPC253987
Remote Similarity	0.6102	NPC89987
Remote Similarity	0.6101	NPC237414
Remote Similarity	0.6101	NPC474767
Remote Similarity	0.6101	NPC100321
Remote Similarity	0.6096	NPC477715
Remote Similarity	0.6096	NPC472285
Remote Similarity	0.6095	NPC108011
Remote Similarity	0.6092	NPC478028
Remote Similarity	0.6091	NPC472069
Remote Similarity	0.6091	NPC155143
Remote Similarity	0.6091	NPC472062
Remote Similarity	0.6091	NPC472063
Remote Similarity	0.6087	NPC272174
Remote Similarity	0.6083	NPC78767
Remote Similarity	0.6083	NPC473814
Remote Similarity	0.6081	NPC472064
Remote Similarity	0.6078	NPC64216
Remote Similarity	0.6071	NPC478158
Remote Similarity	0.6071	NPC471655
Remote Similarity	0.607	NPC470203
Remote Similarity	0.6068	NPC476491
Remote Similarity	0.6065	NPC93390
Remote Similarity	0.6062	NPC75634
Remote Similarity	0.6061	NPC75135
Remote Similarity	0.6061	NPC474896

Drug Structure

NPD7459 OpenBabel08211712022D 57 60 0 0 0 0 0 0 0 0999 V2000 -5.3762 0.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8926 -1.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 3.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 3.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3434 -0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3215 0.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5950 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4907 1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 0.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0295 1.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9858 0.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 1.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3980 0.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 1.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7290 1.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3871 -0.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4907 2.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 1.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7289 -0.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0562 -1.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 2.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7109 2.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9688 -0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0890 1.6224 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 11.2778 0.5773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6379 -1.1169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0344 -0.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9907 -0.5817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 0.1361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 2.5772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 -0.4307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3926 -0.5668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 2.7052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 2.1384 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 -4.0379 -1.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7472 -2.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7862 3.9785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 3.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 -1.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2560 0.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6161 -0.9090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3289 -2.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7035 -1.7406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6816 -1.5327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4335 2.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0409 3.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 -1.1738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0161 -1.2308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 18 1 0 0 0 0 8 21 2 0 0 0 0 9 17 1 0 0 0 0 9 22 2 0 0 0 0 10 20 1 0 0 0 0 10 23 2 0 0 0 0 11 19 1 0 0 0 0 11 24 2 0 0 0 0 12 17 2 0 0 0 0 12 41 1 0 0 0 0 13 18 2 0 0 0 0 13 40 1 0 0 0 0 14 19 2 0 0 0 0 14 43 1 0 0 0 0 15 20 2 0 0 0 0 15 42 1 0 0 0 0 16 25 1 0 0 0 0 16 31 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 26 1 0 0 0 0 21 40 1 0 0 0 0 22 27 1 0 0 0 0 22 41 1 0 0 0 0 23 28 1 0 0 0 0 23 42 1 0 0 0 0 24 29 1 0 0 0 0 24 43 1 0 0 0 0 25 36 2 3 0 0 0 25 44 1 0 0 0 0 26 34 1 0 0 0 0 26 45 2 0 0 0 0 27 38 1 0 0 0 0 27 46 2 0 0 0 0 28 37 1 0 0 0 0 28 47 2 0 0 0 0 29 39 1 0 0 0 0 29 48 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 30 35 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 37 54 1 0 0 0 0 38 55 1 0 0 0 0 39 56 1 0 0 0 0 44 57 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002299
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918408
ChEBI
CAS Number

Drug Properties

Molecular Weight	722.20
ALogP	-1.4449
MLogP	2.78
XLogP	0.997
HDA	17
HBD	8
Rotatable Bonds	24
TPSA	230.61
RO5 Violation	3