NPASS drugs

Drug Information

Drug ID:	NPD6676
Drug Name:	Axelopran
Molecular Formula:	C26H39N3O4
Canonical SMILES:	OC[C@@H](C(=O)N(CC1CCCCC1)CCN1[C@@H]2CC[C@H]1C[C@H](C2)c1cccc(c1)C(=N)O)O
Standard InCHI:	InChI=1S/C26H39N3O4/c27-25(32)20-8-4-7-19(13-20)21-14-22-9-10-23(15-21)29(22)12-11-28(26(33)24(31)17-30)16-18-5-2-1-3-6-18/h4,7-8,13,18,21-24,30-31H,1-3,5-6,9-12,14-17H2,(H2,27,32)/t21-,22+,23-,24-/m0/s1
Standard InCHIKey:	ATLYLVPZNWDJBW-KIHHCIJBSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6676

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	113
0.1-0.2	680
0.2-0.3	1748
0.3-0.4	8238
0.4-0.5	13540
0.5-0.6	5974
0.6-0.7	527
0.7-0.8	70
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	0.7692	NPC476268
Intermediate Similarity	0.7687	NPC90194
Intermediate Similarity	0.7687	NPC118099
Intermediate Similarity	0.7687	NPC476102
Intermediate Similarity	0.7687	NPC475318
Intermediate Similarity	0.7687	NPC49577
Intermediate Similarity	0.7687	NPC474811
Intermediate Similarity	0.7687	NPC79465
Intermediate Similarity	0.7687	NPC273907
Intermediate Similarity	0.7687	NPC260045
Intermediate Similarity	0.7687	NPC9687
Intermediate Similarity	0.7687	NPC475598
Intermediate Similarity	0.7687	NPC474855
Intermediate Similarity	0.7687	NPC151706
Intermediate Similarity	0.7687	NPC293377
Intermediate Similarity	0.7687	NPC76785
Intermediate Similarity	0.7687	NPC474787
Intermediate Similarity	0.7548	NPC473491
Intermediate Similarity	0.7517	NPC469666
Intermediate Similarity	0.7438	NPC244336
Intermediate Similarity	0.7434	NPC251439
Intermediate Similarity	0.7358	NPC244509
Intermediate Similarity	0.7349	NPC328494
Intermediate Similarity	0.7343	NPC252878
Intermediate Similarity	0.7315	NPC287401
Intermediate Similarity	0.7292	NPC46427
Intermediate Similarity	0.7279	NPC292758
Intermediate Similarity	0.7279	NPC65855
Intermediate Similarity	0.7278	NPC162104
Intermediate Similarity	0.7273	NPC202521
Intermediate Similarity	0.726	NPC65310
Intermediate Similarity	0.7256	NPC63931
Intermediate Similarity	0.7246	NPC89831
Intermediate Similarity	0.7226	NPC315266
Intermediate Similarity	0.7211	NPC319766
Intermediate Similarity	0.7203	NPC476990
Intermediate Similarity	0.7172	NPC6975
Intermediate Similarity	0.7152	NPC132847
Intermediate Similarity	0.7152	NPC248283
Intermediate Similarity	0.7143	NPC476989
Intermediate Similarity	0.7134	NPC73655
Intermediate Similarity	0.7134	NPC145113
Intermediate Similarity	0.7126	NPC280022
Intermediate Similarity	0.7107	NPC7817
Intermediate Similarity	0.7107	NPC475168
Intermediate Similarity	0.7083	NPC475204
Intermediate Similarity	0.7083	NPC475123
Intermediate Similarity	0.707	NPC314358
Intermediate Similarity	0.7066	NPC209463
Intermediate Similarity	0.7059	NPC471165
Intermediate Similarity	0.7059	NPC127741
Intermediate Similarity	0.7059	NPC471265
Intermediate Similarity	0.7059	NPC471264
Intermediate Similarity	0.7059	NPC158277
Intermediate Similarity	0.7042	NPC470544
Intermediate Similarity	0.7035	NPC119652
Intermediate Similarity	0.7035	NPC97526
Intermediate Similarity	0.7032	NPC263493
Intermediate Similarity	0.7032	NPC269398
Intermediate Similarity	0.7025	NPC16188
Intermediate Similarity	0.7025	NPC311658
Intermediate Similarity	0.7025	NPC475578
Intermediate Similarity	0.702	NPC246079
Intermediate Similarity	0.7019	NPC122590
Intermediate Similarity	0.7018	NPC50016
Intermediate Similarity	0.7006	NPC316008
Intermediate Similarity	0.7006	NPC209509
Intermediate Similarity	0.7006	NPC313867
Intermediate Similarity	0.7	NPC69496
Intermediate Similarity	0.7	NPC273755
Remote Similarity	0.6993	NPC470545
Remote Similarity	0.6986	NPC169485
Remote Similarity	0.6986	NPC84281
Remote Similarity	0.6986	NPC291027
Remote Similarity	0.6986	NPC213126
Remote Similarity	0.6986	NPC317474
Remote Similarity	0.6975	NPC470902
Remote Similarity	0.6968	NPC476259
Remote Similarity	0.6959	NPC136797
Remote Similarity	0.6957	NPC233702
Remote Similarity	0.6951	NPC197743
Remote Similarity	0.6951	NPC297145
Remote Similarity	0.6944	NPC470546
Remote Similarity	0.6943	NPC315283
Remote Similarity	0.6943	NPC314388
Remote Similarity	0.6939	NPC175726
Remote Similarity	0.6939	NPC474082
Remote Similarity	0.6937	NPC2501
Remote Similarity	0.6937	NPC254798
Remote Similarity	0.6933	NPC473322
Remote Similarity	0.6918	NPC328824
Remote Similarity	0.6918	NPC225648
Remote Similarity	0.6918	NPC71684
Remote Similarity	0.6918	NPC329761
Remote Similarity	0.6914	NPC56685
Remote Similarity	0.6914	NPC262166
Remote Similarity	0.6914	NPC473341
Remote Similarity	0.6901	NPC248670
Remote Similarity	0.6901	NPC137627
Remote Similarity	0.6899	NPC266741
Remote Similarity	0.6899	NPC473922
Remote Similarity	0.6899	NPC471680
Remote Similarity	0.6892	NPC285394
Remote Similarity	0.6879	NPC161069
Remote Similarity	0.6875	NPC471821
Remote Similarity	0.6875	NPC471820
Remote Similarity	0.6863	NPC245836
Remote Similarity	0.6863	NPC233910
Remote Similarity	0.6861	NPC211551
Remote Similarity	0.686	NPC476227
Remote Similarity	0.686	NPC26108
Remote Similarity	0.686	NPC473354
Remote Similarity	0.686	NPC477462
Remote Similarity	0.6859	NPC268841
Remote Similarity	0.6859	NPC307357
Remote Similarity	0.6859	NPC46098
Remote Similarity	0.6855	NPC81026
Remote Similarity	0.6853	NPC101139
Remote Similarity	0.6846	NPC474847
Remote Similarity	0.6846	NPC477249
Remote Similarity	0.6846	NPC474479
Remote Similarity	0.6846	NPC477248
Remote Similarity	0.6842	NPC255447
Remote Similarity	0.6842	NPC130309
Remote Similarity	0.6839	NPC45037
Remote Similarity	0.6839	NPC68865
Remote Similarity	0.6835	NPC52748
Remote Similarity	0.6832	NPC476757
Remote Similarity	0.6826	NPC241794
Remote Similarity	0.6818	NPC228511
Remote Similarity	0.6813	NPC44649
Remote Similarity	0.681	NPC202198
Remote Similarity	0.6805	NPC469479
Remote Similarity	0.6802	NPC306804
Remote Similarity	0.6797	NPC257390
Remote Similarity	0.6795	NPC98424
Remote Similarity	0.6795	NPC476133
Remote Similarity	0.6795	NPC77992
Remote Similarity	0.6795	NPC470884
Remote Similarity	0.6795	NPC313694
Remote Similarity	0.6795	NPC92784
Remote Similarity	0.6795	NPC242159
Remote Similarity	0.6795	NPC178662
Remote Similarity	0.6792	NPC5620
Remote Similarity	0.6784	NPC40234
Remote Similarity	0.6779	NPC222466
Remote Similarity	0.6779	NPC307020
Remote Similarity	0.6774	NPC279045
Remote Similarity	0.6774	NPC113325
Remote Similarity	0.6772	NPC176226
Remote Similarity	0.6768	NPC275839
Remote Similarity	0.6766	NPC471527
Remote Similarity	0.6765	NPC302597
Remote Similarity	0.6765	NPC107938
Remote Similarity	0.6765	NPC328649
Remote Similarity	0.6765	NPC294516
Remote Similarity	0.676	NPC94862
Remote Similarity	0.6757	NPC109151
Remote Similarity	0.6753	NPC313663
Remote Similarity	0.6752	NPC239762
Remote Similarity	0.6752	NPC163392
Remote Similarity	0.6747	NPC323336
Remote Similarity	0.6747	NPC93343
Remote Similarity	0.6747	NPC326349
Remote Similarity	0.6743	NPC269750
Remote Similarity	0.6743	NPC194671
Remote Similarity	0.6735	NPC200964
Remote Similarity	0.6733	NPC101719
Remote Similarity	0.6731	NPC175870
Remote Similarity	0.673	NPC476978
Remote Similarity	0.6723	NPC469973
Remote Similarity	0.6711	NPC111428
Remote Similarity	0.6711	NPC472415
Remote Similarity	0.6711	NPC40488
Remote Similarity	0.671	NPC474473
Remote Similarity	0.671	NPC141050
Remote Similarity	0.6709	NPC150712
Remote Similarity	0.6708	NPC135121
Remote Similarity	0.6708	NPC138775
Remote Similarity	0.6706	NPC254700
Remote Similarity	0.6706	NPC61004
Remote Similarity	0.6691	NPC214200
Remote Similarity	0.6691	NPC228400
Remote Similarity	0.6688	NPC42423
Remote Similarity	0.6687	NPC324081
Remote Similarity	0.6686	NPC46009
Remote Similarity	0.6686	NPC471053
Remote Similarity	0.6686	NPC471051
Remote Similarity	0.6686	NPC196091
Remote Similarity	0.6686	NPC471052
Remote Similarity	0.6685	NPC294951
Remote Similarity	0.6667	NPC22746
Remote Similarity	0.6667	NPC279871
Remote Similarity	0.6667	NPC39431
Remote Similarity	0.6667	NPC139326
Remote Similarity	0.6667	NPC476321
Remote Similarity	0.6667	NPC96275
Remote Similarity	0.6648	NPC299806
Remote Similarity	0.6648	NPC475421
Remote Similarity	0.6647	NPC230611

Drug Structure

NPD6676 OpenBabel08211710072D 37 40 0 0 1 0 0 0 0 0999 V2000 -0.0883 3.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0019 3.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7207 3.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 -1.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 2.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6161 2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 -0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3711 0.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -0.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 -0.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 -1.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 -0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9462 -0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6161 2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2974 1.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 -1.4580 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 -1.0748 -0.7525 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4200 0.4983 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3711 -0.8107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4252 1.7131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 0.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3206 0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 1.4580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 0.3118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 -0.5017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7207 3.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 2.1198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 1.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1296 0.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 3.8831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4432 3.1143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 21 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 30 1 0 0 0 0 20 25 1 0 0 0 0 21 19 1 6 0 0 0 22 9 1 6 0 0 0 22 29 1 0 0 0 0 23 10 1 6 0 0 0 23 29 1 0 0 0 0 24 17 1 6 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 25 27 2 0 0 0 0 25 32 1 0 0 0 0 26 28 1 0 0 0 0 26 33 2 0 0 0 0 27 34 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 32 37 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	457.29
ALogP	-2.8651
MLogP	3.55
XLogP	4.376
HDA	7
HBD	4
Rotatable Bonds	13
TPSA	108.09
RO5 Violation	0