NPASS drugs

Drug Information

Drug ID:	NPD5751
Drug Name:
Molecular Formula:	C23H33NO2
Canonical SMILES:	Oc1c(cc(cc1C(C)(C)C)CCCOCc1cccnc1)C(C)(C)C
Standard InCHI:	InChI=1S/C23H33NO2/c1-22(2,3)19-13-17(14-20(21(19)25)23(4,5)6)10-8-12-26-16-18-9-7-11-24-15-18/h7,9,11,13-15,25H,8,10,12,16H2,1-6H3
Standard InCHIKey:	YNBBIPPQHYZTQF-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5751

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	231
0.1-0.2	1325
0.2-0.3	6336
0.3-0.4	6253
0.4-0.5	10851
0.5-0.6	4321
0.6-0.7	1313
0.7-0.8	250
0.8-0.85	9
0.85-0.9	1
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
High Similarity	0.8554	NPC471178
Intermediate Similarity	0.8383	NPC473057
Intermediate Similarity	0.838	NPC289786
Intermediate Similarity	0.8323	NPC471177
Intermediate Similarity	0.8323	NPC59779
Intermediate Similarity	0.8323	NPC124542
Intermediate Similarity	0.8142	NPC224928
Intermediate Similarity	0.8087	NPC473053
Intermediate Similarity	0.8086	NPC471323
Intermediate Similarity	0.807	NPC108469
Intermediate Similarity	0.7953	NPC97367
Intermediate Similarity	0.7921	NPC470474
Intermediate Similarity	0.7744	NPC202605
Intermediate Similarity	0.7744	NPC112206
Intermediate Similarity	0.773	NPC195268
Intermediate Similarity	0.773	NPC133140
Intermediate Similarity	0.7717	NPC3715
Intermediate Similarity	0.7662	NPC122463
Intermediate Similarity	0.7657	NPC98187
Intermediate Similarity	0.7654	NPC283152
Intermediate Similarity	0.7644	NPC263439
Intermediate Similarity	0.7634	NPC114335
Intermediate Similarity	0.7634	NPC280964
Intermediate Similarity	0.7634	NPC141915
Intermediate Similarity	0.7586	NPC177404
Intermediate Similarity	0.7577	NPC475835
Intermediate Similarity	0.7568	NPC44354
Intermediate Similarity	0.7565	NPC36229
Intermediate Similarity	0.7565	NPC476581
Intermediate Similarity	0.7565	NPC16452
Intermediate Similarity	0.7563	NPC251160
Intermediate Similarity	0.7551	NPC11464
Intermediate Similarity	0.755	NPC473822
Intermediate Similarity	0.75	NPC103230
Intermediate Similarity	0.75	NPC63562
Intermediate Similarity	0.7484	NPC212125
Intermediate Similarity	0.7484	NPC165370
Intermediate Similarity	0.7475	NPC174049
Intermediate Similarity	0.7474	NPC289086
Intermediate Similarity	0.746	NPC146724
Intermediate Similarity	0.7459	NPC211997
Intermediate Similarity	0.7456	NPC161292
Intermediate Similarity	0.7447	NPC99666
Intermediate Similarity	0.7446	NPC62069
Intermediate Similarity	0.7419	NPC46580
Intermediate Similarity	0.7414	NPC132680
Intermediate Similarity	0.7414	NPC269919
Intermediate Similarity	0.7411	NPC304179
Intermediate Similarity	0.7411	NPC48042
Intermediate Similarity	0.7411	NPC472550
Intermediate Similarity	0.7409	NPC31930
Intermediate Similarity	0.7403	NPC134586
Intermediate Similarity	0.7396	NPC4071
Intermediate Similarity	0.7396	NPC476578
Intermediate Similarity	0.7396	NPC476582
Intermediate Similarity	0.7394	NPC469390
Intermediate Similarity	0.7387	NPC292517
Intermediate Similarity	0.7385	NPC329708
Intermediate Similarity	0.7385	NPC47059
Intermediate Similarity	0.7385	NPC274291
Intermediate Similarity	0.7385	NPC264166
Intermediate Similarity	0.7385	NPC118832
Intermediate Similarity	0.7385	NPC165349
Intermediate Similarity	0.7382	NPC70956
Intermediate Similarity	0.7382	NPC243834
Intermediate Similarity	0.7375	NPC471313
Intermediate Similarity	0.7375	NPC471311
Intermediate Similarity	0.7374	NPC473764
Intermediate Similarity	0.7374	NPC314940
Intermediate Similarity	0.7363	NPC30570
Intermediate Similarity	0.736	NPC63041
Intermediate Similarity	0.7358	NPC477019
Intermediate Similarity	0.7354	NPC56170
Intermediate Similarity	0.7351	NPC320394
Intermediate Similarity	0.7341	NPC26872
Intermediate Similarity	0.7333	NPC96584
Intermediate Similarity	0.7333	NPC255800
Intermediate Similarity	0.733	NPC324203
Intermediate Similarity	0.733	NPC251090
Intermediate Similarity	0.733	NPC25899
Intermediate Similarity	0.733	NPC322976
Intermediate Similarity	0.733	NPC63338
Intermediate Similarity	0.7327	NPC162812
Intermediate Similarity	0.7321	NPC201508
Intermediate Similarity	0.7316	NPC307963
Intermediate Similarity	0.7316	NPC329541
Intermediate Similarity	0.7312	NPC314002
Intermediate Similarity	0.7308	NPC288943
Intermediate Similarity	0.7303	NPC477975
Intermediate Similarity	0.7301	NPC256893
Intermediate Similarity	0.73	NPC202768
Intermediate Similarity	0.73	NPC296482
Intermediate Similarity	0.73	NPC472553
Intermediate Similarity	0.73	NPC53069
Intermediate Similarity	0.7296	NPC137929
Intermediate Similarity	0.7296	NPC285558
Intermediate Similarity	0.7296	NPC164374
Intermediate Similarity	0.7288	NPC71079
Intermediate Similarity	0.7286	NPC290689
Intermediate Similarity	0.7283	NPC153769
Intermediate Similarity	0.7283	NPC271792
Intermediate Similarity	0.7277	NPC477907
Intermediate Similarity	0.7277	NPC477909
Intermediate Similarity	0.7277	NPC42678
Intermediate Similarity	0.7277	NPC477910
Intermediate Similarity	0.7273	NPC61350
Intermediate Similarity	0.7273	NPC84508
Intermediate Similarity	0.7273	NPC171171
Intermediate Similarity	0.7268	NPC96890
Intermediate Similarity	0.7267	NPC306397
Intermediate Similarity	0.7264	NPC266931
Intermediate Similarity	0.7263	NPC324149
Intermediate Similarity	0.7258	NPC204717
Intermediate Similarity	0.7258	NPC190007
Intermediate Similarity	0.7255	NPC213530
Intermediate Similarity	0.7255	NPC216428
Intermediate Similarity	0.7255	NPC193267
Intermediate Similarity	0.725	NPC151489
Intermediate Similarity	0.7247	NPC211187
Intermediate Similarity	0.7247	NPC474217
Intermediate Similarity	0.7245	NPC475774
Intermediate Similarity	0.7243	NPC219963
Intermediate Similarity	0.7241	NPC6981
Intermediate Similarity	0.7241	NPC206343
Intermediate Similarity	0.7241	NPC477908
Intermediate Similarity	0.7238	NPC158129
Intermediate Similarity	0.7236	NPC469589
Intermediate Similarity	0.7235	NPC471598
Intermediate Similarity	0.7233	NPC118121
Intermediate Similarity	0.7231	NPC232727
Intermediate Similarity	0.7229	NPC29702
Intermediate Similarity	0.7228	NPC164340
Intermediate Similarity	0.7228	NPC319128
Intermediate Similarity	0.7228	NPC228331
Intermediate Similarity	0.7222	NPC44161
Intermediate Similarity	0.7219	NPC94943
Intermediate Similarity	0.7219	NPC295158
Intermediate Similarity	0.7216	NPC129721
Intermediate Similarity	0.7216	NPC287437
Intermediate Similarity	0.7216	NPC26850
Intermediate Similarity	0.7213	NPC150048
Intermediate Similarity	0.7213	NPC203754
Intermediate Similarity	0.7208	NPC470500
Intermediate Similarity	0.7206	NPC294579
Intermediate Similarity	0.7206	NPC62367
Intermediate Similarity	0.7206	NPC144779
Intermediate Similarity	0.7204	NPC220765
Intermediate Similarity	0.7202	NPC280853
Intermediate Similarity	0.72	NPC470020
Intermediate Similarity	0.7198	NPC471294
Intermediate Similarity	0.7194	NPC475112
Intermediate Similarity	0.7194	NPC291535
Intermediate Similarity	0.7194	NPC475085
Intermediate Similarity	0.7192	NPC470306
Intermediate Similarity	0.7192	NPC170114
Intermediate Similarity	0.7191	NPC48192
Intermediate Similarity	0.7186	NPC470931
Intermediate Similarity	0.7184	NPC477912
Intermediate Similarity	0.7179	NPC470279
Intermediate Similarity	0.7179	NPC234197
Intermediate Similarity	0.7172	NPC476106
Intermediate Similarity	0.7171	NPC301368
Intermediate Similarity	0.7171	NPC84815
Intermediate Similarity	0.7171	NPC472555
Intermediate Similarity	0.7167	NPC278366
Intermediate Similarity	0.7167	NPC127730
Intermediate Similarity	0.716	NPC285016
Intermediate Similarity	0.716	NPC245657
Intermediate Similarity	0.7158	NPC76748
Intermediate Similarity	0.7157	NPC53144
Intermediate Similarity	0.7157	NPC471014
Intermediate Similarity	0.7157	NPC471016
Intermediate Similarity	0.7157	NPC475408
Intermediate Similarity	0.7157	NPC200836
Intermediate Similarity	0.7151	NPC266551
Intermediate Similarity	0.7151	NPC161887
Intermediate Similarity	0.715	NPC477911
Intermediate Similarity	0.715	NPC13880
Intermediate Similarity	0.715	NPC242209
Intermediate Similarity	0.7143	NPC121658
Intermediate Similarity	0.7143	NPC470549
Intermediate Similarity	0.7143	NPC471596
Intermediate Similarity	0.7143	NPC14651
Intermediate Similarity	0.7143	NPC155792
Intermediate Similarity	0.7143	NPC252590
Intermediate Similarity	0.7136	NPC313189
Intermediate Similarity	0.7129	NPC96405
Intermediate Similarity	0.7129	NPC316981
Intermediate Similarity	0.7129	NPC476467
Intermediate Similarity	0.7129	NPC171409
Intermediate Similarity	0.7122	NPC173080
Intermediate Similarity	0.7122	NPC314270
Intermediate Similarity	0.7122	NPC204446
Intermediate Similarity	0.712	NPC92111
Intermediate Similarity	0.7118	NPC60553
Intermediate Similarity	0.7114	NPC5145
Intermediate Similarity	0.7113	NPC267928
Intermediate Similarity	0.7112	NPC212535
Intermediate Similarity	0.7111	NPC85918
Intermediate Similarity	0.7105	NPC296527

Drug Structure

NPD5751 OpenBabel08211708292D 27 28 0 0 0 0 0 0 0 0999 V2000 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 18 1 0 0 0 0 10 17 1 0 0 0 0 11 24 2 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 25 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005433
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	355.25
ALogP	2.2956
MLogP	3.66
XLogP	6.728
HDA	2
HBD	1
Rotatable Bonds	15
TPSA	42.35
RO5 Violation	1