NPASS drugs

Drug Information

Drug ID:	NPD3158
Drug Name:	Laevo-Bambuterol
Molecular Formula:	C18H29N3O5
Canonical SMILES:	O=C(N(C)C)Oc1cc(cc(c1)OC(=O)N(C)C)[C@H](CNC(C)(C)C)O
Standard InCHI:	InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3/t15-/m0/s1
Standard InCHIKey:	ANZXOIAKUNOVQU-HNNXBMFYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3158

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	116
0.1-0.2	781
0.2-0.3	3278
0.3-0.4	9565
0.4-0.5	4092
0.5-0.6	9190
0.6-0.7	3799
0.7-0.8	68
0.8-0.85	1
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	0.8489	NPC322366
Intermediate Similarity	0.7808	NPC262641
Intermediate Similarity	0.7643	NPC137096
Intermediate Similarity	0.7532	NPC204546
Intermediate Similarity	0.7531	NPC37205
Intermediate Similarity	0.7531	NPC160931
Intermediate Similarity	0.7466	NPC105513
Intermediate Similarity	0.7432	NPC291847
Intermediate Similarity	0.74	NPC326599
Intermediate Similarity	0.74	NPC329595
Intermediate Similarity	0.7365	NPC236347
Intermediate Similarity	0.7365	NPC323775
Intermediate Similarity	0.7254	NPC213
Intermediate Similarity	0.7254	NPC10286
Intermediate Similarity	0.7246	NPC247251
Intermediate Similarity	0.7229	NPC59028
Intermediate Similarity	0.7229	NPC92191
Intermediate Similarity	0.7219	NPC223077
Intermediate Similarity	0.7219	NPC329717
Intermediate Similarity	0.7219	NPC56887
Intermediate Similarity	0.7219	NPC195392
Intermediate Similarity	0.7219	NPC193853
Intermediate Similarity	0.7211	NPC298486
Intermediate Similarity	0.7181	NPC320242
Intermediate Similarity	0.7181	NPC136112
Intermediate Similarity	0.7181	NPC141739
Intermediate Similarity	0.716	NPC209377
Intermediate Similarity	0.7143	NPC168657
Intermediate Similarity	0.7124	NPC97870
Intermediate Similarity	0.7124	NPC307123
Intermediate Similarity	0.7124	NPC247018
Intermediate Similarity	0.7123	NPC471504
Intermediate Similarity	0.7123	NPC473290
Intermediate Similarity	0.7118	NPC53146
Intermediate Similarity	0.7118	NPC188120
Intermediate Similarity	0.7118	NPC286790
Intermediate Similarity	0.7115	NPC318591
Intermediate Similarity	0.7115	NPC231163
Intermediate Similarity	0.7114	NPC62101
Intermediate Similarity	0.7114	NPC95733
Intermediate Similarity	0.7095	NPC18128
Intermediate Similarity	0.7095	NPC77789
Intermediate Similarity	0.7092	NPC21890
Intermediate Similarity	0.7091	NPC475557
Intermediate Similarity	0.7083	NPC114064
Intermediate Similarity	0.7067	NPC29477
Intermediate Similarity	0.7047	NPC220598
Intermediate Similarity	0.7047	NPC165375
Intermediate Similarity	0.7041	NPC79402
Intermediate Similarity	0.7041	NPC80759
Intermediate Similarity	0.7034	NPC219070
Intermediate Similarity	0.7034	NPC127894
Intermediate Similarity	0.7034	NPC15860
Intermediate Similarity	0.7034	NPC470759
Intermediate Similarity	0.703	NPC471073
Intermediate Similarity	0.703	NPC114124
Intermediate Similarity	0.703	NPC270811
Intermediate Similarity	0.7024	NPC329640
Intermediate Similarity	0.7024	NPC7393
Intermediate Similarity	0.7019	NPC110337
Intermediate Similarity	0.7014	NPC53906
Intermediate Similarity	0.7006	NPC190931
Intermediate Similarity	0.7006	NPC230276
Intermediate Similarity	0.7006	NPC257269
Intermediate Similarity	0.7006	NPC29647
Intermediate Similarity	0.7	NPC124433
Intermediate Similarity	0.7	NPC78446
Intermediate Similarity	0.7	NPC293871
Intermediate Similarity	0.7	NPC140521
Remote Similarity	0.6989	NPC329816
Remote Similarity	0.6986	NPC63083
Remote Similarity	0.6982	NPC271388
Remote Similarity	0.6982	NPC119649
Remote Similarity	0.6982	NPC4304
Remote Similarity	0.6982	NPC230956
Remote Similarity	0.6982	NPC205255
Remote Similarity	0.6982	NPC158900
Remote Similarity	0.6982	NPC235143
Remote Similarity	0.6978	NPC164576
Remote Similarity	0.6978	NPC117717
Remote Similarity	0.6977	NPC252960
Remote Similarity	0.6975	NPC473934
Remote Similarity	0.6971	NPC329969
Remote Similarity	0.6966	NPC123559
Remote Similarity	0.6962	NPC296898
Remote Similarity	0.6954	NPC249836
Remote Similarity	0.6954	NPC129578
Remote Similarity	0.6954	NPC476254
Remote Similarity	0.6954	NPC131397
Remote Similarity	0.6949	NPC244554
Remote Similarity	0.6949	NPC40496
Remote Similarity	0.6949	NPC119068
Remote Similarity	0.6948	NPC262606
Remote Similarity	0.6944	NPC22610
Remote Similarity	0.6944	NPC276737
Remote Similarity	0.6943	NPC470249
Remote Similarity	0.6933	NPC13020
Remote Similarity	0.6933	NPC115144
Remote Similarity	0.6933	NPC211218
Remote Similarity	0.6933	NPC140359
Remote Similarity	0.6933	NPC277857
Remote Similarity	0.6928	NPC471321
Remote Similarity	0.6928	NPC471306
Remote Similarity	0.6923	NPC31849
Remote Similarity	0.6923	NPC221864
Remote Similarity	0.6919	NPC474858
Remote Similarity	0.6919	NPC476002
Remote Similarity	0.6918	NPC69261
Remote Similarity	0.6918	NPC471498
Remote Similarity	0.6918	NPC474933
Remote Similarity	0.6918	NPC471503
Remote Similarity	0.6918	NPC33270
Remote Similarity	0.6913	NPC49341
Remote Similarity	0.6909	NPC469711
Remote Similarity	0.6908	NPC473960
Remote Similarity	0.6908	NPC218323
Remote Similarity	0.6903	NPC208757
Remote Similarity	0.6903	NPC475067
Remote Similarity	0.6901	NPC218614
Remote Similarity	0.6899	NPC41473
Remote Similarity	0.6899	NPC312770
Remote Similarity	0.6899	NPC14600
Remote Similarity	0.6899	NPC471719
Remote Similarity	0.6899	NPC113236
Remote Similarity	0.6899	NPC204848
Remote Similarity	0.6899	NPC160607
Remote Similarity	0.6899	NPC214036
Remote Similarity	0.6893	NPC309692
Remote Similarity	0.6892	NPC321133
Remote Similarity	0.6892	NPC118522
Remote Similarity	0.6892	NPC169207
Remote Similarity	0.6892	NPC115627
Remote Similarity	0.6883	NPC470258
Remote Similarity	0.6883	NPC210623
Remote Similarity	0.6883	NPC190629
Remote Similarity	0.6883	NPC218856
Remote Similarity	0.6883	NPC170844
Remote Similarity	0.6883	NPC273295
Remote Similarity	0.6883	NPC285339
Remote Similarity	0.6883	NPC3439
Remote Similarity	0.6883	NPC202582
Remote Similarity	0.6883	NPC476968
Remote Similarity	0.6883	NPC222004
Remote Similarity	0.6883	NPC226788
Remote Similarity	0.6879	NPC309744
Remote Similarity	0.6875	NPC66518
Remote Similarity	0.6875	NPC323204
Remote Similarity	0.6872	NPC299806
Remote Similarity	0.6867	NPC120638
Remote Similarity	0.6864	NPC79328
Remote Similarity	0.6863	NPC224774
Remote Similarity	0.6863	NPC258567
Remote Similarity	0.6863	NPC242032
Remote Similarity	0.6863	NPC121740
Remote Similarity	0.686	NPC180306
Remote Similarity	0.686	NPC24465
Remote Similarity	0.6857	NPC477640
Remote Similarity	0.6857	NPC225597
Remote Similarity	0.6857	NPC254053
Remote Similarity	0.6857	NPC470739
Remote Similarity	0.6855	NPC299583
Remote Similarity	0.6854	NPC474507
Remote Similarity	0.6852	NPC294249
Remote Similarity	0.6851	NPC57036
Remote Similarity	0.6849	NPC150624
Remote Similarity	0.6849	NPC141090
Remote Similarity	0.6848	NPC207824
Remote Similarity	0.6848	NPC182119
Remote Similarity	0.6848	NPC60538
Remote Similarity	0.6842	NPC12308
Remote Similarity	0.6839	NPC469612
Remote Similarity	0.6839	NPC469614
Remote Similarity	0.6835	NPC470248
Remote Similarity	0.6831	NPC290566
Remote Similarity	0.6831	NPC145638
Remote Similarity	0.6829	NPC324081
Remote Similarity	0.6828	NPC180508
Remote Similarity	0.6828	NPC228287
Remote Similarity	0.6824	NPC135961
Remote Similarity	0.6824	NPC184302
Remote Similarity	0.6821	NPC13916
Remote Similarity	0.6821	NPC307020
Remote Similarity	0.6821	NPC264850
Remote Similarity	0.6821	NPC474160
Remote Similarity	0.6818	NPC98631
Remote Similarity	0.6818	NPC38604
Remote Similarity	0.6818	NPC211179
Remote Similarity	0.6818	NPC228040
Remote Similarity	0.6818	NPC2314
Remote Similarity	0.6818	NPC206615
Remote Similarity	0.6818	NPC186843
Remote Similarity	0.6818	NPC470213
Remote Similarity	0.6818	NPC469453
Remote Similarity	0.6816	NPC473562
Remote Similarity	0.6813	NPC477837
Remote Similarity	0.6813	NPC189724
Remote Similarity	0.6813	NPC212850
Remote Similarity	0.6813	NPC83289
Remote Similarity	0.6813	NPC477838
Remote Similarity	0.6813	NPC29531

Drug Structure

NPD3158 OpenBabel08211702562D 28 28 0 0 1 0 0 0 0 0999 V2000 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 -1.7321 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 0.0000 -2.0000 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 1.7321 -3.0000 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 -0.8660 -1.5000 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 1.7321 -2.0000 0.0000 C 0 0 1 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 20 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 21 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 11 1 1 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 16 23 2 0 0 0 0 16 25 1 0 0 0 0 17 21 1 0 0 0 0 17 24 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 19 27 1 0 0 0 0 22 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004185
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	367.21
ALogP	0.3553
MLogP	2.56
XLogP	1.845
HDA	6
HBD	2
Rotatable Bonds	18
TPSA	91.34
RO5 Violation	0