NPASS drugs

Drug Information

Drug ID:	NPD7810
Drug Name:	Aplaviroc Hydrochloride
Molecular Formula:	C33H43N3O6.ClH
Canonical SMILES:	CCCCN1C(=O)[C@H](N=C(C21CCN(CC2)Cc1ccc(cc1)Oc1ccc(cc1)C(=O)O)O)[C@@H](C1CCCCC1)O.Cl
Standard InCHI:	InChI=1S/C33H43N3O6.ClH/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40;/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40);1H/t28-,29-;/m1./s1
Standard InCHIKey:	QNNBMSGFNQRUEH-PQQSRXGVSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7810

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	194
0.1-0.2	975
0.2-0.3	3215
0.3-0.4	8450
0.4-0.5	4124
0.5-0.6	9413
0.6-0.7	4379
0.7-0.8	139
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	0.8085	NPC315542
Intermediate Similarity	0.7849	NPC155506
Intermediate Similarity	0.7849	NPC159767
Intermediate Similarity	0.7754	NPC473402
Intermediate Similarity	0.7742	NPC230611
Intermediate Similarity	0.7701	NPC306804
Intermediate Similarity	0.7692	NPC473407
Intermediate Similarity	0.7692	NPC473378
Intermediate Similarity	0.7688	NPC123859
Intermediate Similarity	0.7676	NPC107938
Intermediate Similarity	0.7676	NPC294516
Intermediate Similarity	0.766	NPC476227
Intermediate Similarity	0.7641	NPC283207
Intermediate Similarity	0.7641	NPC469437
Intermediate Similarity	0.7617	NPC235194
Intermediate Similarity	0.7606	NPC137627
Intermediate Similarity	0.7594	NPC40234
Intermediate Similarity	0.7588	NPC144314
Intermediate Similarity	0.7577	NPC276120
Intermediate Similarity	0.7566	NPC279871
Intermediate Similarity	0.7562	NPC242728
Intermediate Similarity	0.7552	NPC327005
Intermediate Similarity	0.755	NPC50548
Intermediate Similarity	0.7539	NPC45037
Intermediate Similarity	0.7539	NPC269750
Intermediate Similarity	0.7539	NPC194671
Intermediate Similarity	0.7538	NPC149962
Intermediate Similarity	0.7527	NPC254700
Intermediate Similarity	0.7513	NPC273755
Intermediate Similarity	0.75	NPC196091
Intermediate Similarity	0.7488	NPC311357
Intermediate Similarity	0.7474	NPC473354
Intermediate Similarity	0.7474	NPC294951
Intermediate Similarity	0.7462	NPC64140
Intermediate Similarity	0.7462	NPC174122
Intermediate Similarity	0.7461	NPC309692
Intermediate Similarity	0.744	NPC153365
Intermediate Similarity	0.7435	NPC50016
Intermediate Similarity	0.7427	NPC257266
Intermediate Similarity	0.7424	NPC477526
Intermediate Similarity	0.7411	NPC234069
Intermediate Similarity	0.7407	NPC471568
Intermediate Similarity	0.7407	NPC473693
Intermediate Similarity	0.7394	NPC473502
Intermediate Similarity	0.7391	NPC257728
Intermediate Similarity	0.7382	NPC164608
Intermediate Similarity	0.7379	NPC314946
Intermediate Similarity	0.7368	NPC89831
Intermediate Similarity	0.7358	NPC475421
Intermediate Similarity	0.7347	NPC138083
Intermediate Similarity	0.7344	NPC129578
Intermediate Similarity	0.7333	NPC471526
Intermediate Similarity	0.7333	NPC9373
Intermediate Similarity	0.732	NPC32064
Intermediate Similarity	0.7316	NPC475123
Intermediate Similarity	0.7316	NPC475204
Intermediate Similarity	0.7316	NPC46009
Intermediate Similarity	0.7311	NPC38964
Intermediate Similarity	0.7304	NPC477551
Intermediate Similarity	0.7296	NPC471050
Intermediate Similarity	0.7296	NPC471048
Intermediate Similarity	0.7296	NPC471049
Intermediate Similarity	0.7292	NPC471165
Intermediate Similarity	0.7291	NPC477552
Intermediate Similarity	0.7291	NPC83019
Intermediate Similarity	0.7291	NPC477550
Intermediate Similarity	0.7286	NPC163961
Intermediate Similarity	0.7286	NPC473305
Intermediate Similarity	0.7286	NPC29531
Intermediate Similarity	0.7286	NPC326333
Intermediate Similarity	0.7282	NPC476321
Intermediate Similarity	0.7268	NPC316164
Intermediate Similarity	0.7264	NPC314083
Intermediate Similarity	0.7264	NPC328763
Intermediate Similarity	0.7258	NPC287757
Intermediate Similarity	0.7258	NPC319320
Intermediate Similarity	0.7245	NPC470903
Intermediate Similarity	0.7245	NPC470112
Intermediate Similarity	0.7245	NPC167763
Intermediate Similarity	0.7243	NPC82056
Intermediate Similarity	0.7241	NPC204580
Intermediate Similarity	0.7228	NPC184933
Intermediate Similarity	0.7228	NPC59827
Intermediate Similarity	0.7228	NPC471563
Intermediate Similarity	0.7217	NPC326027
Intermediate Similarity	0.7213	NPC214239
Intermediate Similarity	0.7204	NPC56635
Intermediate Similarity	0.7202	NPC26108
Intermediate Similarity	0.72	NPC240130
Intermediate Similarity	0.72	NPC61332
Intermediate Similarity	0.7196	NPC472923
Intermediate Similarity	0.719	NPC293347
Intermediate Similarity	0.7173	NPC186617
Intermediate Similarity	0.7173	NPC471651
Intermediate Similarity	0.7172	NPC299806
Intermediate Similarity	0.7164	NPC248822
Intermediate Similarity	0.7158	NPC473491
Intermediate Similarity	0.7157	NPC471592
Intermediate Similarity	0.715	NPC248670
Intermediate Similarity	0.7143	NPC264938
Intermediate Similarity	0.7143	NPC17760
Intermediate Similarity	0.7136	NPC476661
Intermediate Similarity	0.7135	NPC39431
Intermediate Similarity	0.7122	NPC477527
Intermediate Similarity	0.7122	NPC323662
Intermediate Similarity	0.7121	NPC473562
Intermediate Similarity	0.7113	NPC136797
Intermediate Similarity	0.7113	NPC158277
Intermediate Similarity	0.7107	NPC329816
Intermediate Similarity	0.7102	NPC266425
Intermediate Similarity	0.7101	NPC476662
Intermediate Similarity	0.71	NPC329731
Intermediate Similarity	0.7097	NPC170101
Intermediate Similarity	0.7095	NPC314596
Intermediate Similarity	0.7095	NPC79130
Intermediate Similarity	0.7094	NPC65714
Intermediate Similarity	0.7094	NPC471825
Intermediate Similarity	0.7088	NPC16188
Intermediate Similarity	0.7087	NPC267414
Intermediate Similarity	0.7083	NPC284236
Intermediate Similarity	0.7083	NPC316368
Intermediate Similarity	0.7074	NPC244336
Intermediate Similarity	0.7065	NPC324081
Intermediate Similarity	0.7037	NPC478046
Intermediate Similarity	0.7037	NPC321226
Intermediate Similarity	0.7037	NPC478047
Intermediate Similarity	0.7037	NPC180210
Intermediate Similarity	0.7037	NPC328856
Intermediate Similarity	0.7037	NPC314914
Intermediate Similarity	0.7033	NPC81026
Intermediate Similarity	0.7031	NPC328649
Intermediate Similarity	0.7024	NPC308709
Intermediate Similarity	0.7024	NPC473371
Intermediate Similarity	0.7024	NPC477258
Intermediate Similarity	0.702	NPC473404
Intermediate Similarity	0.7015	NPC94862
Intermediate Similarity	0.7015	NPC4910
Intermediate Similarity	0.7011	NPC245974
Intermediate Similarity	0.7011	NPC132771
Intermediate Similarity	0.701	NPC302715
Remote Similarity	0.6995	NPC14390
Remote Similarity	0.6995	NPC35345
Remote Similarity	0.6991	NPC478048
Remote Similarity	0.6979	NPC61004
Remote Similarity	0.6978	NPC266741
Remote Similarity	0.6977	NPC315253
Remote Similarity	0.6972	NPC37957
Remote Similarity	0.6971	NPC473450
Remote Similarity	0.697	NPC241704
Remote Similarity	0.697	NPC222524
Remote Similarity	0.6965	NPC116007
Remote Similarity	0.6954	NPC329992
Remote Similarity	0.6952	NPC473460
Remote Similarity	0.6951	NPC315914
Remote Similarity	0.6949	NPC470392
Remote Similarity	0.6946	NPC208890
Remote Similarity	0.6935	NPC233702
Remote Similarity	0.6931	NPC471649
Remote Similarity	0.6927	NPC63931
Remote Similarity	0.6915	NPC244509
Remote Similarity	0.6908	NPC24228
Remote Similarity	0.6908	NPC36607
Remote Similarity	0.6907	NPC66490
Remote Similarity	0.6903	NPC185031
Remote Similarity	0.6902	NPC247298
Remote Similarity	0.69	NPC32154
Remote Similarity	0.69	NPC99723
Remote Similarity	0.6898	NPC202198
Remote Similarity	0.6897	NPC230098
Remote Similarity	0.6897	NPC162694
Remote Similarity	0.6875	NPC70290
Remote Similarity	0.6875	NPC124302
Remote Similarity	0.6875	NPC46744
Remote Similarity	0.6875	NPC215098
Remote Similarity	0.6875	NPC73020
Remote Similarity	0.6875	NPC14622
Remote Similarity	0.6872	NPC474858
Remote Similarity	0.6869	NPC315631
Remote Similarity	0.6869	NPC476496
Remote Similarity	0.686	NPC33256
Remote Similarity	0.6845	NPC94499
Remote Similarity	0.684	NPC473422
Remote Similarity	0.6839	NPC223207
Remote Similarity	0.6839	NPC135006
Remote Similarity	0.6837	NPC328494
Remote Similarity	0.683	NPC248903
Remote Similarity	0.6828	NPC316292
Remote Similarity	0.6827	NPC234318
Remote Similarity	0.6825	NPC328700
Remote Similarity	0.6825	NPC476268
Remote Similarity	0.6825	NPC2173
Remote Similarity	0.6825	NPC119818
Remote Similarity	0.6825	NPC202771
Remote Similarity	0.6822	NPC476495
Remote Similarity	0.6822	NPC94687
Remote Similarity	0.6822	NPC106840
Remote Similarity	0.6818	NPC153923
Remote Similarity	0.6816	NPC220961
Remote Similarity	0.6814	NPC477259
Remote Similarity	0.6814	NPC471650

Drug Structure

NPD7810 OpenBabel08211712032D 46 49 0 0 1 0 0 0 0 0999 V2000 4.8301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 -5.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0484 -3.1011 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -10.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 24 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 23 2 0 0 0 0 10 14 2 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 11 25 2 0 0 0 0 12 16 2 0 0 0 0 12 25 1 0 0 0 0 13 26 2 0 0 0 0 14 26 1 0 0 0 0 15 27 2 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 36 1 0 0 0 0 20 35 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 24 29 1 0 0 0 0 25 31 1 0 0 0 0 26 42 1 0 0 0 0 27 42 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 28 34 1 0 0 0 0 29 37 1 6 0 0 0 30 36 1 0 0 0 0 30 38 2 0 0 0 0 31 39 1 0 0 0 0 31 40 2 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 32 41 1 0 0 0 0 33 36 1 0 0 0 0 37 44 1 0 0 0 0 39 45 1 0 0 0 0 41 46 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	577.32
ALogP	-3.763
MLogP	4.1
XLogP	5.87
HDA	8
HBD	3
Rotatable Bonds	14
TPSA	122.9
RO5 Violation	1