NPASS drugs

Drug Information

Drug ID:	NPD6283
Drug Name:	Milveterol
Molecular Formula:	C25H29N3O4
Canonical SMILES:	OC=Nc1cc(ccc1O)[C@H](CNCCc1ccc(cc1)NC[C@@H](c1ccccc1)O)O
Standard InCHI:	InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)/t24-,25-/m0/s1
Standard InCHIKey:	BMKINZUHKYLSKI-DQEYMECFSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6283

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	205
0.1-0.2	1189
0.2-0.3	7699
0.3-0.4	5508
0.4-0.5	9995
0.5-0.6	5531
0.6-0.7	751
0.7-0.8	12
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	0.7871	NPC314113
Intermediate Similarity	0.7468	NPC313466
Intermediate Similarity	0.7429	NPC474815
Intermediate Similarity	0.7211	NPC10286
Intermediate Similarity	0.7211	NPC213
Intermediate Similarity	0.7124	NPC307020
Intermediate Similarity	0.7112	NPC478049
Intermediate Similarity	0.7112	NPC314948
Intermediate Similarity	0.7052	NPC139506
Intermediate Similarity	0.7052	NPC292143
Intermediate Similarity	0.7043	NPC78284
Intermediate Similarity	0.7037	NPC47986
Remote Similarity	0.6994	NPC133470
Remote Similarity	0.6994	NPC191863
Remote Similarity	0.6994	NPC289776
Remote Similarity	0.6981	NPC208757
Remote Similarity	0.694	NPC313886
Remote Similarity	0.6918	NPC290566
Remote Similarity	0.6918	NPC145638
Remote Similarity	0.6902	NPC476250
Remote Similarity	0.6897	NPC199737
Remote Similarity	0.689	NPC168861
Remote Similarity	0.6875	NPC214368
Remote Similarity	0.6871	NPC214988
Remote Similarity	0.6856	NPC470500
Remote Similarity	0.685	NPC477110
Remote Similarity	0.6828	NPC320088
Remote Similarity	0.6815	NPC318965
Remote Similarity	0.6813	NPC478032
Remote Similarity	0.6788	NPC323123
Remote Similarity	0.6776	NPC38458
Remote Similarity	0.6776	NPC311737
Remote Similarity	0.6755	NPC222982
Remote Similarity	0.6751	NPC477111
Remote Similarity	0.6743	NPC231862
Remote Similarity	0.6742	NPC33507
Remote Similarity	0.6735	NPC477113
Remote Similarity	0.6728	NPC267237
Remote Similarity	0.6727	NPC170170
Remote Similarity	0.6727	NPC219233
Remote Similarity	0.6727	NPC314252
Remote Similarity	0.6727	NPC211468
Remote Similarity	0.6724	NPC469428
Remote Similarity	0.6722	NPC225381
Remote Similarity	0.672	NPC276674
Remote Similarity	0.672	NPC33902
Remote Similarity	0.672	NPC99666
Remote Similarity	0.672	NPC314573
Remote Similarity	0.6711	NPC82963
Remote Similarity	0.6708	NPC476689
Remote Similarity	0.6708	NPC476687
Remote Similarity	0.6708	NPC476685
Remote Similarity	0.6705	NPC57105
Remote Similarity	0.6704	NPC471778
Remote Similarity	0.6701	NPC472330
Remote Similarity	0.6701	NPC472329
Remote Similarity	0.6688	NPC283760
Remote Similarity	0.6686	NPC470395
Remote Similarity	0.6667	NPC236347
Remote Similarity	0.6667	NPC474814
Remote Similarity	0.6667	NPC252590
Remote Similarity	0.6667	NPC10730
Remote Similarity	0.6667	NPC10875
Remote Similarity	0.6667	NPC144691
Remote Similarity	0.6667	NPC322366
Remote Similarity	0.6667	NPC83241
Remote Similarity	0.6667	NPC112336
Remote Similarity	0.6667	NPC323775
Remote Similarity	0.6667	NPC137096
Remote Similarity	0.6647	NPC245974
Remote Similarity	0.6632	NPC471448
Remote Similarity	0.663	NPC477185
Remote Similarity	0.6629	NPC204179
Remote Similarity	0.6612	NPC477187
Remote Similarity	0.6611	NPC257354
Remote Similarity	0.6606	NPC126637
Remote Similarity	0.6595	NPC190461
Remote Similarity	0.6593	NPC95412
Remote Similarity	0.6591	NPC291359
Remote Similarity	0.659	NPC184161
Remote Similarity	0.6584	NPC271808
Remote Similarity	0.6584	NPC325651
Remote Similarity	0.6583	NPC18348
Remote Similarity	0.6582	NPC1464
Remote Similarity	0.658	NPC316282
Remote Similarity	0.6579	NPC470483
Remote Similarity	0.6577	NPC255721
Remote Similarity	0.6575	NPC469671
Remote Similarity	0.6575	NPC126676
Remote Similarity	0.6571	NPC315257
Remote Similarity	0.6568	NPC470404
Remote Similarity	0.6568	NPC470403
Remote Similarity	0.6568	NPC470394
Remote Similarity	0.6564	NPC149379
Remote Similarity	0.6557	NPC473432
Remote Similarity	0.6545	NPC64205
Remote Similarity	0.6545	NPC324149
Remote Similarity	0.6541	NPC95733
Remote Similarity	0.6541	NPC62101
Remote Similarity	0.6538	NPC252817
Remote Similarity	0.6538	NPC41801
Remote Similarity	0.6529	NPC247298
Remote Similarity	0.6526	NPC474059
Remote Similarity	0.6524	NPC184437
Remote Similarity	0.6524	NPC469829
Remote Similarity	0.6522	NPC285941
Remote Similarity	0.6519	NPC473764
Remote Similarity	0.6519	NPC314940
Remote Similarity	0.6519	NPC195392
Remote Similarity	0.6519	NPC126481
Remote Similarity	0.6517	NPC5145
Remote Similarity	0.6515	NPC133156
Remote Similarity	0.651	NPC96224
Remote Similarity	0.651	NPC24101
Remote Similarity	0.651	NPC470485
Remote Similarity	0.6507	NPC311660
Remote Similarity	0.6505	NPC116096
Remote Similarity	0.6503	NPC326966
Remote Similarity	0.65	NPC29477
Remote Similarity	0.65	NPC314861
Remote Similarity	0.6497	NPC160931
Remote Similarity	0.6497	NPC37205
Remote Similarity	0.6494	NPC153769
Remote Similarity	0.6488	NPC314552
Remote Similarity	0.6485	NPC473360
Remote Similarity	0.648	NPC25897
Remote Similarity	0.6473	NPC132642
Remote Similarity	0.6471	NPC472103
Remote Similarity	0.6467	NPC168153
Remote Similarity	0.6461	NPC306366
Remote Similarity	0.6453	NPC161292
Remote Similarity	0.6448	NPC259545
Remote Similarity	0.6444	NPC471178
Remote Similarity	0.6441	NPC244336
Remote Similarity	0.644	NPC474904
Remote Similarity	0.644	NPC3715
Remote Similarity	0.6437	NPC60538
Remote Similarity	0.6437	NPC207824
Remote Similarity	0.6433	NPC119569
Remote Similarity	0.6433	NPC118522
Remote Similarity	0.6433	NPC115627
Remote Similarity	0.6433	NPC169207
Remote Similarity	0.6432	NPC473422
Remote Similarity	0.6429	NPC317254
Remote Similarity	0.6425	NPC85651
Remote Similarity	0.6425	NPC124542
Remote Similarity	0.6425	NPC471177
Remote Similarity	0.6425	NPC59779
Remote Similarity	0.6421	NPC46580
Remote Similarity	0.6413	NPC158277
Remote Similarity	0.641	NPC153042
Remote Similarity	0.6409	NPC19555
Remote Similarity	0.6408	NPC293151
Remote Similarity	0.6407	NPC287358
Remote Similarity	0.6406	NPC475411
Remote Similarity	0.6406	NPC70340
Remote Similarity	0.6402	NPC476575
Remote Similarity	0.6402	NPC94943
Remote Similarity	0.64	NPC153690
Remote Similarity	0.6398	NPC232340
Remote Similarity	0.6395	NPC146370
Remote Similarity	0.6391	NPC469360
Remote Similarity	0.6391	NPC83289
Remote Similarity	0.6391	NPC212850
Remote Similarity	0.6391	NPC189724
Remote Similarity	0.6387	NPC246700
Remote Similarity	0.6386	NPC477160
Remote Similarity	0.6383	NPC215747
Remote Similarity	0.6383	NPC192939
Remote Similarity	0.6377	NPC469594
Remote Similarity	0.6375	NPC211218
Remote Similarity	0.6374	NPC209377
Remote Similarity	0.6374	NPC169743
Remote Similarity	0.6374	NPC44161
Remote Similarity	0.6374	NPC311330
Remote Similarity	0.6374	NPC473804
Remote Similarity	0.6368	NPC473185
Remote Similarity	0.6364	NPC76213
Remote Similarity	0.6364	NPC33338
Remote Similarity	0.6364	NPC244866
Remote Similarity	0.6364	NPC118202
Remote Similarity	0.6364	NPC302171
Remote Similarity	0.6364	NPC300020
Remote Similarity	0.6364	NPC166169
Remote Similarity	0.6364	NPC277669
Remote Similarity	0.6359	NPC205403
Remote Similarity	0.6359	NPC73280
Remote Similarity	0.6358	NPC254798
Remote Similarity	0.6354	NPC70172
Remote Similarity	0.6354	NPC312531
Remote Similarity	0.6353	NPC472241
Remote Similarity	0.6352	NPC474862
Remote Similarity	0.6351	NPC304761
Remote Similarity	0.6351	NPC226778
Remote Similarity	0.6351	NPC147000
Remote Similarity	0.6351	NPC150254
Remote Similarity	0.635	NPC244606
Remote Similarity	0.635	NPC156728
Remote Similarity	0.6349	NPC190007
Remote Similarity	0.6347	NPC122542

Drug Structure

NPD6283 OpenBabel08211709092D 38 40 0 0 1 0 0 0 0 0999 V2000 -10.3923 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 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 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 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 -5.1962 1.0000 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 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -1.5000 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 -6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -3.0000 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 -8.6603 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 0.0000 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 1 0 0 0 0 0 0 0 0 0 -10.3923 -2.0000 0.0000 C 0 0 1 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 -9.5263 -0.5000 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 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -1.5000 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 -10.3923 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 19 2 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 18 2 0 0 0 0 7 10 2 0 0 0 0 7 18 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 26 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 2 3 0 0 0 17 29 1 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 21 27 1 0 0 0 0 22 23 2 0 0 0 0 22 28 1 0 0 0 0 23 30 1 0 0 0 0 24 15 1 6 0 0 0 24 31 1 0 0 0 0 25 16 1 1 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000822; DCL000563
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11225217; 9892481
ChEBI
CAS Number

Drug Properties

Molecular Weight	435.22
ALogP	-2.1826
MLogP	3.44
XLogP	4.29
HDA	6
HBD	6
Rotatable Bonds	15
TPSA	117.34
RO5 Violation	2