NPASS drugs

Drug Information

Drug ID:	NPD6995
Drug Name:	Cep-5214
Molecular Formula:	C28H28N2O3
Canonical SMILES:	OCCCn1c2c3Cc4c(c3c3c(c2c2c1ccc(c2)COC(C)C)CNC3=O)cccc4
Standard InCHI:	InChI=1S/C28H28N2O3/c1-16(2)33-15-17-8-9-23-20(12-17)25-22-14-29-28(32)26(22)24-19-7-4-3-6-18(19)13-21(24)27(25)30(23)10-5-11-31/h3-4,6-9,12,16,31H,5,10-11,13-15H2,1-2H3,(H,29,32)
Standard InCHIKey:	MLIFNJABMANKEU-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6995

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	287
0.1-0.2	1353
0.2-0.3	5846
0.3-0.4	11324
0.4-0.5	8503
0.5-0.6	1876
0.6-0.7	1477
0.7-0.8	222
0.8-0.85	2
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	0.8238	NPC107836
Intermediate Similarity	0.8037	NPC31700
Intermediate Similarity	0.7974	NPC472207
Intermediate Similarity	0.7739	NPC471782
Intermediate Similarity	0.7739	NPC471583
Intermediate Similarity	0.7696	NPC278540
Intermediate Similarity	0.7676	NPC1203
Intermediate Similarity	0.7668	NPC41318
Intermediate Similarity	0.7668	NPC469312
Intermediate Similarity	0.7659	NPC160381
Intermediate Similarity	0.7632	NPC132329
Intermediate Similarity	0.76	NPC313884
Intermediate Similarity	0.76	NPC98371
Intermediate Similarity	0.76	NPC245756
Intermediate Similarity	0.7565	NPC39370
Intermediate Similarity	0.7555	NPC473186
Intermediate Similarity	0.7547	NPC131887
Intermediate Similarity	0.7544	NPC472844
Intermediate Similarity	0.7532	NPC311451
Intermediate Similarity	0.7524	NPC473178
Intermediate Similarity	0.7521	NPC472846
Intermediate Similarity	0.751	NPC472843
Intermediate Similarity	0.749	NPC45048
Intermediate Similarity	0.7488	NPC476073
Intermediate Similarity	0.7477	NPC36405
Intermediate Similarity	0.7465	NPC67288
Intermediate Similarity	0.7456	NPC183426
Intermediate Similarity	0.7455	NPC9894
Intermediate Similarity	0.745	NPC279589
Intermediate Similarity	0.7445	NPC476818
Intermediate Similarity	0.7444	NPC472285
Intermediate Similarity	0.7443	NPC284102
Intermediate Similarity	0.744	NPC473189
Intermediate Similarity	0.7438	NPC56618
Intermediate Similarity	0.7432	NPC478157
Intermediate Similarity	0.7424	NPC194740
Intermediate Similarity	0.7418	NPC227582
Intermediate Similarity	0.7409	NPC475165
Intermediate Similarity	0.7397	NPC39679
Intermediate Similarity	0.7395	NPC475151
Intermediate Similarity	0.7383	NPC472842
Intermediate Similarity	0.7376	NPC250129
Intermediate Similarity	0.7371	NPC245916
Intermediate Similarity	0.7361	NPC300183
Intermediate Similarity	0.7359	NPC474701
Intermediate Similarity	0.7354	NPC477979
Intermediate Similarity	0.7352	NPC315545
Intermediate Similarity	0.7352	NPC314297
Intermediate Similarity	0.7343	NPC19679
Intermediate Similarity	0.7339	NPC94428
Intermediate Similarity	0.7339	NPC263937
Intermediate Similarity	0.7336	NPC470018
Intermediate Similarity	0.7333	NPC303658
Intermediate Similarity	0.7333	NPC264285
Intermediate Similarity	0.7325	NPC51388
Intermediate Similarity	0.7324	NPC195314
Intermediate Similarity	0.7319	NPC473565
Intermediate Similarity	0.7315	NPC252338
Intermediate Similarity	0.7314	NPC131273
Intermediate Similarity	0.7314	NPC473441
Intermediate Similarity	0.7313	NPC280799
Intermediate Similarity	0.7311	NPC160898
Intermediate Similarity	0.7306	NPC313796
Intermediate Similarity	0.7306	NPC313345
Intermediate Similarity	0.7306	NPC314855
Intermediate Similarity	0.7306	NPC315638
Intermediate Similarity	0.7299	NPC95783
Intermediate Similarity	0.7297	NPC87413
Intermediate Similarity	0.7297	NPC82370
Intermediate Similarity	0.7289	NPC312645
Intermediate Similarity	0.7281	NPC471944
Intermediate Similarity	0.7277	NPC473650
Intermediate Similarity	0.7277	NPC160527
Intermediate Similarity	0.7273	NPC249583
Intermediate Similarity	0.7269	NPC150239
Intermediate Similarity	0.7269	NPC32200
Intermediate Similarity	0.7269	NPC74413
Intermediate Similarity	0.7268	NPC84347
Intermediate Similarity	0.7253	NPC49547
Intermediate Similarity	0.7252	NPC314834
Intermediate Similarity	0.7252	NPC303951
Intermediate Similarity	0.7248	NPC260900
Intermediate Similarity	0.7246	NPC15840
Intermediate Similarity	0.7238	NPC208522
Intermediate Similarity	0.7234	NPC473187
Intermediate Similarity	0.7232	NPC473547
Intermediate Similarity	0.7227	NPC317373
Intermediate Similarity	0.7227	NPC45190
Intermediate Similarity	0.7227	NPC187456
Intermediate Similarity	0.7222	NPC473747
Intermediate Similarity	0.7222	NPC70155
Intermediate Similarity	0.7222	NPC102008
Intermediate Similarity	0.722	NPC23294
Intermediate Similarity	0.7217	NPC83111
Intermediate Similarity	0.7212	NPC305984
Intermediate Similarity	0.7212	NPC293151
Intermediate Similarity	0.721	NPC474688
Intermediate Similarity	0.7207	NPC478158
Intermediate Similarity	0.7205	NPC16352
Intermediate Similarity	0.7204	NPC473177
Intermediate Similarity	0.7203	NPC6786
Intermediate Similarity	0.7203	NPC15801
Intermediate Similarity	0.72	NPC97388
Intermediate Similarity	0.7198	NPC33949
Intermediate Similarity	0.7195	NPC4687
Intermediate Similarity	0.7193	NPC225279
Intermediate Similarity	0.7193	NPC132642
Intermediate Similarity	0.7185	NPC475844
Intermediate Similarity	0.7182	NPC314648
Intermediate Similarity	0.7182	NPC327592
Intermediate Similarity	0.7181	NPC247803
Intermediate Similarity	0.7177	NPC470205
Intermediate Similarity	0.7175	NPC234999
Intermediate Similarity	0.7172	NPC329982
Intermediate Similarity	0.7172	NPC244543
Intermediate Similarity	0.7169	NPC328596
Intermediate Similarity	0.7169	NPC328318
Intermediate Similarity	0.7169	NPC162730
Intermediate Similarity	0.7169	NPC474116
Intermediate Similarity	0.7168	NPC3207
Intermediate Similarity	0.7163	NPC85066
Intermediate Similarity	0.7163	NPC181502
Intermediate Similarity	0.7162	NPC198503
Intermediate Similarity	0.7156	NPC89508
Intermediate Similarity	0.7155	NPC74575
Intermediate Similarity	0.7149	NPC475476
Intermediate Similarity	0.7149	NPC300156
Intermediate Similarity	0.7149	NPC242446
Intermediate Similarity	0.7143	NPC475816
Intermediate Similarity	0.7143	NPC472119
Intermediate Similarity	0.7137	NPC469734
Intermediate Similarity	0.7136	NPC165599
Intermediate Similarity	0.713	NPC144452
Intermediate Similarity	0.713	NPC162860
Intermediate Similarity	0.7124	NPC274640
Intermediate Similarity	0.7124	NPC118228
Intermediate Similarity	0.7119	NPC316411
Intermediate Similarity	0.7119	NPC253675
Intermediate Similarity	0.7118	NPC472099
Intermediate Similarity	0.7117	NPC270918
Intermediate Similarity	0.7112	NPC79107
Intermediate Similarity	0.7112	NPC475424
Intermediate Similarity	0.7111	NPC310211
Intermediate Similarity	0.7111	NPC475778
Intermediate Similarity	0.7111	NPC308137
Intermediate Similarity	0.7111	NPC472098
Intermediate Similarity	0.7109	NPC472845
Intermediate Similarity	0.7101	NPC131486
Intermediate Similarity	0.7101	NPC470784
Intermediate Similarity	0.71	NPC229893
Intermediate Similarity	0.7098	NPC470020
Intermediate Similarity	0.7097	NPC89549
Intermediate Similarity	0.7095	NPC159125
Intermediate Similarity	0.7091	NPC137589
Intermediate Similarity	0.7091	NPC193761
Intermediate Similarity	0.7085	NPC470280
Intermediate Similarity	0.7085	NPC86834
Intermediate Similarity	0.7085	NPC210828
Intermediate Similarity	0.7083	NPC470843
Intermediate Similarity	0.7083	NPC94541
Intermediate Similarity	0.7081	NPC91179
Intermediate Similarity	0.708	NPC317752
Intermediate Similarity	0.7078	NPC49196
Intermediate Similarity	0.7078	NPC195461
Intermediate Similarity	0.7078	NPC249150
Intermediate Similarity	0.7078	NPC79129
Intermediate Similarity	0.7078	NPC81654
Intermediate Similarity	0.7078	NPC313985
Intermediate Similarity	0.7076	NPC329631
Intermediate Similarity	0.7075	NPC66210
Intermediate Similarity	0.7072	NPC277350
Intermediate Similarity	0.707	NPC67551
Intermediate Similarity	0.707	NPC55493
Intermediate Similarity	0.7067	NPC211997
Intermediate Similarity	0.7067	NPC64436
Intermediate Similarity	0.7064	NPC267853
Intermediate Similarity	0.7064	NPC315062
Intermediate Similarity	0.7061	NPC189079
Intermediate Similarity	0.7059	NPC184680
Intermediate Similarity	0.7048	NPC474412
Intermediate Similarity	0.7048	NPC113626
Intermediate Similarity	0.7043	NPC323969
Intermediate Similarity	0.7043	NPC276657
Intermediate Similarity	0.7043	NPC272174
Intermediate Similarity	0.7043	NPC174760
Intermediate Similarity	0.7043	NPC14686
Intermediate Similarity	0.7042	NPC472323
Intermediate Similarity	0.704	NPC477065
Intermediate Similarity	0.704	NPC54420
Intermediate Similarity	0.704	NPC243850
Intermediate Similarity	0.7039	NPC319232
Intermediate Similarity	0.7039	NPC24370
Intermediate Similarity	0.7037	NPC267343
Intermediate Similarity	0.7035	NPC264176
Intermediate Similarity	0.7035	NPC118940
Intermediate Similarity	0.7035	NPC75634
Intermediate Similarity	0.7035	NPC94157
Intermediate Similarity	0.7035	NPC294620
Intermediate Similarity	0.7035	NPC318299
Intermediate Similarity	0.7034	NPC244897

Drug Structure

NPD6995 OpenBabel08211711352D 35 40 0 0 0 0 0 0 0 0999 V2000 -1.7416 -2.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1643 -1.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3558 -2.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3560 -1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -5.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5175 -2.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 -1.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5325 -4.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 -4.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 -4.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0063 -6.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 -3.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8407 -2.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3938 -0.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9358 -3.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7515 -1.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 -3.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6790 -2.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 -1.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 -3.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0021 -2.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 -1.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -4.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 -2.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 -1.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 -2.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -0.1013 0.0000 C 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 0.9618 -3.9312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6923 -7.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6422 0.6532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3486 -2.7951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5076 0.8795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 -8.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 18 2 0 0 0 0 7 19 2 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 23 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 33 1 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 27 2 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 30 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 32 2 0 0 0 0 29 34 1 0 0 0 0 31 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013086
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	440.21
ALogP	-0.9692
MLogP	3.99
XLogP	5.188
HDA	5
HBD	2
Rotatable Bonds	9
TPSA	63.49
RO5 Violation	1