NPASS drugs

Drug Information

Drug ID:	NPD7252
Drug Name:
Molecular Formula:	C29H35Cl2FN4O3
Canonical SMILES:	Clc1ccc2c(c1)N=C([C@@]12[C@H](N[C@H]([C@@H]1c1cccc(c1F)Cl)C(=NCCN1CCOCC1)O)CC(C)(C)C)O
Standard InCHI:	InChI=1S/C29H35Cl2FN4O3/c1-28(2,3)16-22-29(19-8-7-17(30)15-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-9-10-36-11-13-39-14-12-36/h4-8,15,22-23,25,35H,9-14,16H2,1-3H3,(H,33,37)(H,34,38)/t22-,23+,25-,29+/m1/s1
Standard InCHIKey:	YTBYOWZWBDYLQF-BGLPIVGWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7252

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	235
0.1-0.2	1185
0.2-0.3	7545
0.3-0.4	15519
0.4-0.5	3991
0.5-0.6	2226
0.6-0.7	185
0.7-0.8	4
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	0.7725	NPC472103
Intermediate Similarity	0.7427	NPC472100
Intermediate Similarity	0.7222	NPC472121
Intermediate Similarity	0.7176	NPC243162
Remote Similarity	0.694	NPC85651
Remote Similarity	0.6906	NPC477156
Remote Similarity	0.6906	NPC477157
Remote Similarity	0.6868	NPC153694
Remote Similarity	0.6868	NPC211525
Remote Similarity	0.6839	NPC472294
Remote Similarity	0.6836	NPC264589
Remote Similarity	0.6831	NPC148468
Remote Similarity	0.6831	NPC310403
Remote Similarity	0.6831	NPC263709
Remote Similarity	0.6831	NPC97380
Remote Similarity	0.6831	NPC63210
Remote Similarity	0.6831	NPC243673
Remote Similarity	0.6794	NPC471663
Remote Similarity	0.6791	NPC469462
Remote Similarity	0.6784	NPC313352
Remote Similarity	0.6774	NPC52059
Remote Similarity	0.6774	NPC470069
Remote Similarity	0.6726	NPC478079
Remote Similarity	0.6685	NPC116519
Remote Similarity	0.6684	NPC21752
Remote Similarity	0.6684	NPC298851
Remote Similarity	0.6684	NPC276993
Remote Similarity	0.6684	NPC181138
Remote Similarity	0.6684	NPC210415
Remote Similarity	0.6684	NPC293255
Remote Similarity	0.6667	NPC161827
Remote Similarity	0.6615	NPC472109
Remote Similarity	0.6615	NPC472110
Remote Similarity	0.6613	NPC68650
Remote Similarity	0.6593	NPC475763
Remote Similarity	0.6593	NPC275134
Remote Similarity	0.6593	NPC265592
Remote Similarity	0.6549	NPC44357
Remote Similarity	0.6549	NPC24661
Remote Similarity	0.6543	NPC476118
Remote Similarity	0.6531	NPC472108
Remote Similarity	0.6531	NPC139291
Remote Similarity	0.6531	NPC256288
Remote Similarity	0.6526	NPC317430
Remote Similarity	0.6524	NPC477158
Remote Similarity	0.6497	NPC2933
Remote Similarity	0.6491	NPC256007
Remote Similarity	0.6491	NPC473702
Remote Similarity	0.6477	NPC475097
Remote Similarity	0.6471	NPC469461
Remote Similarity	0.6465	NPC307396
Remote Similarity	0.6465	NPC259626
Remote Similarity	0.6447	NPC19679
Remote Similarity	0.6442	NPC470550
Remote Similarity	0.6436	NPC309531
Remote Similarity	0.6436	NPC472102
Remote Similarity	0.6436	NPC143457
Remote Similarity	0.6432	NPC473615
Remote Similarity	0.6425	NPC472123
Remote Similarity	0.6402	NPC176983
Remote Similarity	0.64	NPC181928
Remote Similarity	0.64	NPC229484
Remote Similarity	0.639	NPC90967
Remote Similarity	0.6387	NPC278887
Remote Similarity	0.6386	NPC264580
Remote Similarity	0.6378	NPC133261
Remote Similarity	0.6368	NPC292675
Remote Similarity	0.6364	NPC477159
Remote Similarity	0.6359	NPC24594
Remote Similarity	0.6359	NPC472122
Remote Similarity	0.6354	NPC311330
Remote Similarity	0.6339	NPC254798
Remote Similarity	0.6337	NPC469501
Remote Similarity	0.6337	NPC469470
Remote Similarity	0.6337	NPC473298
Remote Similarity	0.6332	NPC137437
Remote Similarity	0.6332	NPC112839
Remote Similarity	0.6327	NPC211997
Remote Similarity	0.6316	NPC286871
Remote Similarity	0.6304	NPC243782
Remote Similarity	0.6276	NPC134586
Remote Similarity	0.6263	NPC472105
Remote Similarity	0.6263	NPC187827
Remote Similarity	0.6263	NPC39822
Remote Similarity	0.6244	NPC293472
Remote Similarity	0.6243	NPC477155
Remote Similarity	0.6242	NPC205652
Remote Similarity	0.6231	NPC192270
Remote Similarity	0.6224	NPC189812
Remote Similarity	0.6224	NPC329688
Remote Similarity	0.6223	NPC473297
Remote Similarity	0.6219	NPC469460
Remote Similarity	0.6218	NPC472115
Remote Similarity	0.6218	NPC472114
Remote Similarity	0.6214	NPC34717
Remote Similarity	0.6207	NPC217294
Remote Similarity	0.6205	NPC158129
Remote Similarity	0.62	NPC98197
Remote Similarity	0.6198	NPC189116
Remote Similarity	0.6193	NPC476441
Remote Similarity	0.619	NPC29285
Remote Similarity	0.619	NPC472329
Remote Similarity	0.619	NPC472330
Remote Similarity	0.619	NPC285469
Remote Similarity	0.6183	NPC318086
Remote Similarity	0.6178	NPC255229
Remote Similarity	0.6178	NPC81229
Remote Similarity	0.6176	NPC95783
Remote Similarity	0.6173	NPC473880
Remote Similarity	0.6169	NPC245741
Remote Similarity	0.6166	NPC472106
Remote Similarity	0.6162	NPC326575
Remote Similarity	0.6154	NPC472118
Remote Similarity	0.615	NPC475962
Remote Similarity	0.6146	NPC282339
Remote Similarity	0.6146	NPC472120
Remote Similarity	0.6146	NPC99632
Remote Similarity	0.6146	NPC472101
Remote Similarity	0.6146	NPC276430
Remote Similarity	0.6146	NPC476231
Remote Similarity	0.6142	NPC13367
Remote Similarity	0.614	NPC323198
Remote Similarity	0.6139	NPC15102
Remote Similarity	0.6139	NPC476095
Remote Similarity	0.6134	NPC279527
Remote Similarity	0.6134	NPC214960
Remote Similarity	0.6124	NPC52557
Remote Similarity	0.6124	NPC184437
Remote Similarity	0.6119	NPC251936
Remote Similarity	0.6119	NPC159963
Remote Similarity	0.6118	NPC317564
Remote Similarity	0.6116	NPC98371
Remote Similarity	0.6116	NPC313884
Remote Similarity	0.6108	NPC282092
Remote Similarity	0.6098	NPC174629
Remote Similarity	0.6094	NPC474058
Remote Similarity	0.6091	NPC285622
Remote Similarity	0.6091	NPC476425
Remote Similarity	0.6087	NPC477890
Remote Similarity	0.6085	NPC478076
Remote Similarity	0.6085	NPC193761
Remote Similarity	0.6082	NPC475420
Remote Similarity	0.6082	NPC475915
Remote Similarity	0.6078	NPC285841
Remote Similarity	0.6077	NPC475559
Remote Similarity	0.6073	NPC104345
Remote Similarity	0.6071	NPC147957
Remote Similarity	0.6068	NPC25401
Remote Similarity	0.6066	NPC249040
Remote Similarity	0.6066	NPC214428
Remote Similarity	0.6064	NPC206592
Remote Similarity	0.6063	NPC281049
Remote Similarity	0.6062	NPC472117
Remote Similarity	0.6062	NPC16667
Remote Similarity	0.6061	NPC472586
Remote Similarity	0.6055	NPC475778
Remote Similarity	0.6051	NPC160105
Remote Similarity	0.605	NPC218594
Remote Similarity	0.605	NPC99043
Remote Similarity	0.6049	NPC175474
Remote Similarity	0.6049	NPC284706
Remote Similarity	0.6042	NPC36495
Remote Similarity	0.604	NPC472444
Remote Similarity	0.6039	NPC204970
Remote Similarity	0.6037	NPC234999
Remote Similarity	0.6037	NPC475422
Remote Similarity	0.6034	NPC325013
Remote Similarity	0.6027	NPC475602
Remote Similarity	0.602	NPC15840
Remote Similarity	0.602	NPC201700
Remote Similarity	0.602	NPC469896
Remote Similarity	0.6019	NPC471945
Remote Similarity	0.6019	NPC100321
Remote Similarity	0.6019	NPC471950
Remote Similarity	0.6019	NPC61637
Remote Similarity	0.6019	NPC329858
Remote Similarity	0.6019	NPC87755
Remote Similarity	0.6012	NPC101139
Remote Similarity	0.601	NPC34508
Remote Similarity	0.601	NPC314603
Remote Similarity	0.601	NPC472119
Remote Similarity	0.6009	NPC52801
Remote Similarity	0.6009	NPC162730
Remote Similarity	0.6009	NPC474116
Remote Similarity	0.6	NPC478157
Remote Similarity	0.6	NPC470508
Remote Similarity	0.6	NPC302548
Remote Similarity	0.6	NPC232130
Remote Similarity	0.6	NPC14994
Remote Similarity	0.5991	NPC471951
Remote Similarity	0.5991	NPC471946
Remote Similarity	0.599	NPC113946
Remote Similarity	0.599	NPC470483
Remote Similarity	0.599	NPC280548
Remote Similarity	0.5989	NPC212799
Remote Similarity	0.5982	NPC471506
Remote Similarity	0.5981	NPC477179
Remote Similarity	0.598	NPC52262
Remote Similarity	0.598	NPC62510
Remote Similarity	0.598	NPC188387

Drug Structure

NPD7252 OpenBabel08211711362D 42 46 0 0 1 0 0 0 0 0999 V2000 1.2509 4.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4914 3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 3.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8014 -4.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8014 -3.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9884 -5.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 2.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 2.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2311 0.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9288 1.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0168 0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5193 1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9096 0.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4121 1.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1477 1.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9672 2.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9884 -3.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 -4.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2901 0.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 1.7857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9884 0.3410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1754 -3.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7478 0.8928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6407 0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9388 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 3.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2289 0.8928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1035 2.5901 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -5.2916 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -3.4141 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3383 1.2309 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 2.4577 1.7857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8216 1.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8359 -0.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 -0.7595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6073 0.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0095 2.5451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7287 -0.6056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 -1.6171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 18 1 0 0 0 0 6 20 2 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 39 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 28 1 0 0 0 0 17 30 1 0 0 0 0 18 23 1 0 0 0 0 18 24 2 0 0 0 0 19 21 2 0 0 0 0 20 24 1 0 0 0 0 20 31 1 0 0 0 0 21 34 1 0 0 0 0 22 29 1 1 0 0 0 22 35 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 6 0 0 0 24 32 1 0 0 0 0 25 26 1 1 0 0 0 25 35 1 0 0 0 0 26 33 2 3 0 0 0 26 37 1 0 0 0 0 27 29 1 0 0 0 0 27 34 2 0 0 0 0 27 38 1 0 0 0 0 29 19 1 6 0 0 0 35 40 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002233
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11512578
ChEBI
CAS Number

Drug Properties

Molecular Weight	576.21
ALogP	1.9996
MLogP	3.55
XLogP	5.295
HDA	7
HBD	3
Rotatable Bonds	15
TPSA	89.68
RO5 Violation	1