NPASS drugs

Drug Information

Drug ID:	NPD3230
Drug Name:
Molecular Formula:	C19H14Cl2FN3O
Canonical SMILES:	C[C@H]1Cc2c3cc(F)c(cc3[nH]c2[C@@]2(N1)C(=Nc1c2cc(Cl)cc1)O)Cl
Standard InCHI:	InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
Standard InCHIKey:	CKLPLPZSUQEDRT-WPCRTTGESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3230

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	459
0.1-0.2	3741
0.2-0.3	14005
0.3-0.4	8294
0.4-0.5	2114
0.5-0.6	1319
0.6-0.7	871
0.7-0.8	87
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	0.7979	NPC472294
Intermediate Similarity	0.7609	NPC476118
Intermediate Similarity	0.7581	NPC317430
Intermediate Similarity	0.7565	NPC15102
Intermediate Similarity	0.746	NPC472123
Intermediate Similarity	0.7394	NPC63751
Intermediate Similarity	0.7344	NPC293472
Intermediate Similarity	0.7337	NPC285469
Intermediate Similarity	0.733	NPC329688
Intermediate Similarity	0.733	NPC189812
Intermediate Similarity	0.732	NPC192270
Intermediate Similarity	0.7314	NPC325252
Intermediate Similarity	0.7306	NPC219336
Intermediate Similarity	0.7282	NPC48938
Intermediate Similarity	0.7282	NPC83381
Intermediate Similarity	0.7282	NPC19679
Intermediate Similarity	0.7273	NPC282231
Intermediate Similarity	0.7268	NPC314919
Intermediate Similarity	0.7254	NPC183662
Intermediate Similarity	0.7254	NPC217372
Intermediate Similarity	0.7254	NPC15573
Intermediate Similarity	0.7254	NPC59269
Intermediate Similarity	0.725	NPC315617
Intermediate Similarity	0.725	NPC316359
Intermediate Similarity	0.7249	NPC49954
Intermediate Similarity	0.7249	NPC474561
Intermediate Similarity	0.7243	NPC141353
Intermediate Similarity	0.7228	NPC259644
Intermediate Similarity	0.7228	NPC469786
Intermediate Similarity	0.7228	NPC469763
Intermediate Similarity	0.7228	NPC469760
Intermediate Similarity	0.7228	NPC73952
Intermediate Similarity	0.7228	NPC469765
Intermediate Similarity	0.7228	NPC25008
Intermediate Similarity	0.7219	NPC131718
Intermediate Similarity	0.7219	NPC279918
Intermediate Similarity	0.7206	NPC476175
Intermediate Similarity	0.7202	NPC288785
Intermediate Similarity	0.7194	NPC139291
Intermediate Similarity	0.7194	NPC472108
Intermediate Similarity	0.7189	NPC211572
Intermediate Similarity	0.7189	NPC80597
Intermediate Similarity	0.7189	NPC75540
Intermediate Similarity	0.7189	NPC212376
Intermediate Similarity	0.7189	NPC70922
Intermediate Similarity	0.7181	NPC16667
Intermediate Similarity	0.7164	NPC314058
Intermediate Similarity	0.7164	NPC316018
Intermediate Similarity	0.7159	NPC198988
Intermediate Similarity	0.7158	NPC160105
Intermediate Similarity	0.7151	NPC115611
Intermediate Similarity	0.7151	NPC476464
Intermediate Similarity	0.715	NPC95783
Intermediate Similarity	0.7143	NPC314394
Intermediate Similarity	0.7098	NPC314603
Intermediate Similarity	0.7098	NPC34508
Intermediate Similarity	0.7097	NPC207726
Intermediate Similarity	0.7095	NPC88097
Intermediate Similarity	0.7088	NPC470440
Intermediate Similarity	0.7087	NPC303820
Intermediate Similarity	0.7087	NPC205254
Intermediate Similarity	0.7087	NPC106771
Intermediate Similarity	0.7087	NPC23420
Intermediate Similarity	0.7085	NPC94752
Intermediate Similarity	0.7074	NPC474880
Intermediate Similarity	0.7074	NPC475990
Intermediate Similarity	0.7074	NPC477591
Intermediate Similarity	0.7074	NPC221786
Intermediate Similarity	0.7074	NPC230869
Intermediate Similarity	0.7071	NPC284678
Intermediate Similarity	0.7068	NPC54988
Intermediate Similarity	0.7065	NPC37548
Intermediate Similarity	0.7059	NPC469785
Intermediate Similarity	0.7053	NPC94211
Intermediate Similarity	0.7053	NPC102423
Intermediate Similarity	0.7053	NPC194640
Intermediate Similarity	0.7053	NPC52909
Intermediate Similarity	0.7053	NPC475935
Intermediate Similarity	0.7053	NPC311276
Intermediate Similarity	0.7031	NPC201700
Intermediate Similarity	0.7021	NPC469762
Intermediate Similarity	0.702	NPC472110
Intermediate Similarity	0.702	NPC472109
Intermediate Similarity	0.7017	NPC473868
Intermediate Similarity	0.7017	NPC63157
Intermediate Similarity	0.701	NPC195314
Intermediate Similarity	0.7005	NPC469896
Remote Similarity	0.6995	NPC280548
Remote Similarity	0.6995	NPC194411
Remote Similarity	0.6995	NPC314372
Remote Similarity	0.6995	NPC324149
Remote Similarity	0.699	NPC151939
Remote Similarity	0.699	NPC265576
Remote Similarity	0.6984	NPC67056
Remote Similarity	0.698	NPC469501
Remote Similarity	0.698	NPC469470
Remote Similarity	0.6979	NPC109447
Remote Similarity	0.6978	NPC190296
Remote Similarity	0.697	NPC233936
Remote Similarity	0.6961	NPC59084
Remote Similarity	0.6954	NPC133261
Remote Similarity	0.6954	NPC270009
Remote Similarity	0.6952	NPC325903
Remote Similarity	0.6952	NPC475070
Remote Similarity	0.695	NPC476319
Remote Similarity	0.695	NPC188387
Remote Similarity	0.695	NPC163421
Remote Similarity	0.6947	NPC229173
Remote Similarity	0.6943	NPC154293
Remote Similarity	0.6942	NPC77555
Remote Similarity	0.6934	NPC61637
Remote Similarity	0.6931	NPC213629
Remote Similarity	0.6927	NPC218268
Remote Similarity	0.6923	NPC249040
Remote Similarity	0.6923	NPC313791
Remote Similarity	0.6919	NPC91179
Remote Similarity	0.6919	NPC21605
Remote Similarity	0.6916	NPC104712
Remote Similarity	0.6915	NPC470507
Remote Similarity	0.6915	NPC38736
Remote Similarity	0.6904	NPC68354
Remote Similarity	0.6904	NPC248454
Remote Similarity	0.6902	NPC204141
Remote Similarity	0.6901	NPC476116
Remote Similarity	0.6897	NPC329858
Remote Similarity	0.6895	NPC92796
Remote Similarity	0.6895	NPC135141
Remote Similarity	0.6888	NPC275305
Remote Similarity	0.6888	NPC472586
Remote Similarity	0.6888	NPC37423
Remote Similarity	0.6882	NPC321911
Remote Similarity	0.6882	NPC187951
Remote Similarity	0.6875	NPC271797
Remote Similarity	0.6875	NPC317105
Remote Similarity	0.6875	NPC21174
Remote Similarity	0.6872	NPC470505
Remote Similarity	0.6872	NPC470500
Remote Similarity	0.6869	NPC472443
Remote Similarity	0.6869	NPC248041
Remote Similarity	0.6869	NPC126709
Remote Similarity	0.6868	NPC2949
Remote Similarity	0.6868	NPC284635
Remote Similarity	0.6861	NPC192712
Remote Similarity	0.6857	NPC193761
Remote Similarity	0.6853	NPC267885
Remote Similarity	0.6848	NPC242556
Remote Similarity	0.6847	NPC175474
Remote Similarity	0.6847	NPC321708
Remote Similarity	0.6845	NPC24678
Remote Similarity	0.6845	NPC105818
Remote Similarity	0.6845	NPC33421
Remote Similarity	0.6842	NPC470497
Remote Similarity	0.6839	NPC470508
Remote Similarity	0.6836	NPC22079
Remote Similarity	0.6834	NPC300688
Remote Similarity	0.6828	NPC201380
Remote Similarity	0.6828	NPC179787
Remote Similarity	0.6828	NPC469811
Remote Similarity	0.6827	NPC470499
Remote Similarity	0.6825	NPC476098
Remote Similarity	0.6816	NPC228835
Remote Similarity	0.6816	NPC165495
Remote Similarity	0.6814	NPC314333
Remote Similarity	0.6811	NPC159856
Remote Similarity	0.6809	NPC470233
Remote Similarity	0.6804	NPC49217
Remote Similarity	0.6802	NPC110500
Remote Similarity	0.6802	NPC203468
Remote Similarity	0.6802	NPC149155
Remote Similarity	0.68	NPC250361
Remote Similarity	0.6798	NPC475450
Remote Similarity	0.6798	NPC317030
Remote Similarity	0.6794	NPC293917
Remote Similarity	0.6794	NPC100321
Remote Similarity	0.6791	NPC288445
Remote Similarity	0.6791	NPC5145
Remote Similarity	0.6789	NPC183407
Remote Similarity	0.6788	NPC40779
Remote Similarity	0.6784	NPC72980
Remote Similarity	0.6784	NPC283219
Remote Similarity	0.6784	NPC213468
Remote Similarity	0.678	NPC473587
Remote Similarity	0.6779	NPC232130
Remote Similarity	0.6776	NPC87755
Remote Similarity	0.6776	NPC314957
Remote Similarity	0.6774	NPC288838
Remote Similarity	0.6774	NPC469592
Remote Similarity	0.6774	NPC63545
Remote Similarity	0.6774	NPC471080
Remote Similarity	0.6771	NPC81229
Remote Similarity	0.6771	NPC255229
Remote Similarity	0.677	NPC315062
Remote Similarity	0.6768	NPC472122
Remote Similarity	0.6768	NPC24594
Remote Similarity	0.6766	NPC472444
Remote Similarity	0.6766	NPC163055
Remote Similarity	0.6765	NPC46413
Remote Similarity	0.6761	NPC475288
Remote Similarity	0.676	NPC473930
Remote Similarity	0.6755	NPC53947

Drug Structure

NPD3230 OpenBabel08211703112D 29 33 0 0 1 0 0 0 0 0999 V2000 0.8014 1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7021 -3.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 -3.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 -2.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2065 -2.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 -3.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8016 0.4630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2474 -3.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -2.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6032 -0.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1016 -1.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 -4.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 -3.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0511 -2.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 -2.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8017 -1.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 -0.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.9251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8966 -4.2563 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -5.1342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0472 -4.1858 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 -2.3134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 -1.2511 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 -1.2894 1.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 -2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 0.4852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2124 1.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 15 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 13 2 0 0 0 0 7 16 1 0 0 0 0 8 1 1 1 0 0 0 8 25 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 24 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 18 26 1 0 0 0 0 19 12 1 1 0 0 0 19 25 1 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC011182
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44469321
ChEBI
CAS Number

Drug Properties

Molecular Weight	389.05
ALogP	0.8243
MLogP	2.78
XLogP	4.164
HDA	4
HBD	3
Rotatable Bonds	5
TPSA	60.41
RO5 Violation	0