NPASS drugs

Drug Information

Drug ID:	NPD7509
Drug Name:	CTA-002
Molecular Formula:	C30H46F2O3
Canonical SMILES:	OC[C@H]1C[C@H](O)C/C(=C/C=C/2CCC[C@]3([C@H]2CC=C3[C@@H](CCC(C(CC)(CC)O)(F)F)C)C)/C1=C
Standard InCHI:	InChI=1S/C30H46F2O3/c1-6-29(35,7-2)30(31,32)16-14-20(3)26-12-13-27-22(9-8-15-28(26,27)5)10-11-23-17-25(34)18-24(19-33)21(23)4/h10-12,20,24-25,27,33-35H,4,6-9,13-19H2,1-3,5H3/b22-10+,23-11-/t20-,24-,25-,27+,28-/m1/s1
Standard InCHIKey:	GGLISGIPJGZAKM-SYLZXHMISA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7509

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	105
0.1-0.2	781
0.2-0.3	3514
0.3-0.4	11505
0.4-0.5	6896
0.5-0.6	5263
0.6-0.7	2328
0.7-0.8	464
0.8-0.85	29
0.85-0.9	3
0.9-0.95	2
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	0.9067	NPC328104
High Similarity	0.9067	NPC319090
High Similarity	0.8933	NPC27395
High Similarity	0.8933	NPC329090
High Similarity	0.8701	NPC315261
Intermediate Similarity	0.84	NPC167272
Intermediate Similarity	0.84	NPC269877
Intermediate Similarity	0.8313	NPC474493
Intermediate Similarity	0.8312	NPC68443
Intermediate Similarity	0.8289	NPC49422
Intermediate Similarity	0.8289	NPC9161
Intermediate Similarity	0.8272	NPC324772
Intermediate Similarity	0.8171	NPC320525
Intermediate Similarity	0.8148	NPC273410
Intermediate Similarity	0.8148	NPC80530
Intermediate Similarity	0.8125	NPC155986
Intermediate Similarity	0.8125	NPC318495
Intermediate Similarity	0.8125	NPC198968
Intermediate Similarity	0.8077	NPC474140
Intermediate Similarity	0.8049	NPC322313
Intermediate Similarity	0.8049	NPC236237
Intermediate Similarity	0.8049	NPC102253
Intermediate Similarity	0.8025	NPC285761
Intermediate Similarity	0.8025	NPC138621
Intermediate Similarity	0.8025	NPC318136
Intermediate Similarity	0.8025	NPC167037
Intermediate Similarity	0.8025	NPC244385
Intermediate Similarity	0.8025	NPC18603
Intermediate Similarity	0.8025	NPC307965
Intermediate Similarity	0.8025	NPC6978
Intermediate Similarity	0.8025	NPC76931
Intermediate Similarity	0.8	NPC107059
Intermediate Similarity	0.8	NPC321381
Intermediate Similarity	0.8	NPC321016
Intermediate Similarity	0.7976	NPC320548
Intermediate Similarity	0.7949	NPC167706
Intermediate Similarity	0.7949	NPC242001
Intermediate Similarity	0.7927	NPC328714
Intermediate Similarity	0.7927	NPC472463
Intermediate Similarity	0.7882	NPC238485
Intermediate Similarity	0.7875	NPC162742
Intermediate Similarity	0.7875	NPC288035
Intermediate Similarity	0.7875	NPC28657
Intermediate Similarity	0.7875	NPC257347
Intermediate Similarity	0.7875	NPC141071
Intermediate Similarity	0.7875	NPC230301
Intermediate Similarity	0.7875	NPC22105
Intermediate Similarity	0.7875	NPC304309
Intermediate Similarity	0.7875	NPC291503
Intermediate Similarity	0.7875	NPC134847
Intermediate Similarity	0.7875	NPC285893
Intermediate Similarity	0.7875	NPC471723
Intermediate Similarity	0.7875	NPC136188
Intermediate Similarity	0.7857	NPC201852
Intermediate Similarity	0.7857	NPC248886
Intermediate Similarity	0.7831	NPC241290
Intermediate Similarity	0.7831	NPC13554
Intermediate Similarity	0.7831	NPC164840
Intermediate Similarity	0.7831	NPC209944
Intermediate Similarity	0.7821	NPC145498
Intermediate Similarity	0.7805	NPC474216
Intermediate Similarity	0.7805	NPC87604
Intermediate Similarity	0.7805	NPC473943
Intermediate Similarity	0.7805	NPC312328
Intermediate Similarity	0.7805	NPC205455
Intermediate Similarity	0.7805	NPC275910
Intermediate Similarity	0.7805	NPC186191
Intermediate Similarity	0.7805	NPC477522
Intermediate Similarity	0.7792	NPC160209
Intermediate Similarity	0.7778	NPC237460
Intermediate Similarity	0.7778	NPC129165
Intermediate Similarity	0.7778	NPC113733
Intermediate Similarity	0.7778	NPC189883
Intermediate Similarity	0.7778	NPC106432
Intermediate Similarity	0.7778	NPC300324
Intermediate Similarity	0.7778	NPC477925
Intermediate Similarity	0.7778	NPC274079
Intermediate Similarity	0.7778	NPC240604
Intermediate Similarity	0.7778	NPC134330
Intermediate Similarity	0.7765	NPC207013
Intermediate Similarity	0.7765	NPC470384
Intermediate Similarity	0.7763	NPC149680
Intermediate Similarity	0.775	NPC477138
Intermediate Similarity	0.775	NPC243342
Intermediate Similarity	0.7738	NPC6707
Intermediate Similarity	0.7738	NPC474531
Intermediate Similarity	0.7738	NPC264245
Intermediate Similarity	0.7738	NPC47761
Intermediate Similarity	0.7733	NPC225415
Intermediate Similarity	0.7727	NPC470542
Intermediate Similarity	0.7711	NPC81306
Intermediate Similarity	0.7711	NPC84694
Intermediate Similarity	0.7711	NPC30986
Intermediate Similarity	0.7711	NPC143182
Intermediate Similarity	0.7711	NPC28862
Intermediate Similarity	0.7711	NPC1319
Intermediate Similarity	0.7711	NPC47982
Intermediate Similarity	0.7711	NPC109546
Intermediate Similarity	0.7711	NPC209430
Intermediate Similarity	0.7683	NPC34019
Intermediate Similarity	0.7683	NPC214570
Intermediate Similarity	0.7674	NPC231310
Intermediate Similarity	0.7674	NPC124172
Intermediate Similarity	0.7662	NPC472253
Intermediate Similarity	0.7662	NPC472255
Intermediate Similarity	0.7654	NPC3403
Intermediate Similarity	0.7654	NPC471468
Intermediate Similarity	0.7654	NPC477923
Intermediate Similarity	0.7654	NPC66566
Intermediate Similarity	0.7647	NPC296701
Intermediate Similarity	0.7647	NPC20853
Intermediate Similarity	0.7647	NPC49964
Intermediate Similarity	0.7647	NPC202389
Intermediate Similarity	0.7647	NPC1272
Intermediate Similarity	0.7647	NPC218616
Intermediate Similarity	0.7647	NPC30166
Intermediate Similarity	0.7647	NPC470614
Intermediate Similarity	0.7625	NPC471799
Intermediate Similarity	0.7619	NPC26117
Intermediate Similarity	0.7619	NPC234193
Intermediate Similarity	0.7619	NPC236112
Intermediate Similarity	0.7614	NPC271967
Intermediate Similarity	0.7595	NPC470041
Intermediate Similarity	0.7595	NPC92801
Intermediate Similarity	0.759	NPC65897
Intermediate Similarity	0.759	NPC85346
Intermediate Similarity	0.759	NPC302041
Intermediate Similarity	0.759	NPC477514
Intermediate Similarity	0.7586	NPC474189
Intermediate Similarity	0.7586	NPC474349
Intermediate Similarity	0.7564	NPC208999
Intermediate Similarity	0.7561	NPC265588
Intermediate Similarity	0.7561	NPC46160
Intermediate Similarity	0.7561	NPC470362
Intermediate Similarity	0.7561	NPC96319
Intermediate Similarity	0.7561	NPC247325
Intermediate Similarity	0.7561	NPC73875
Intermediate Similarity	0.7561	NPC202642
Intermediate Similarity	0.7561	NPC244488
Intermediate Similarity	0.7558	NPC110778
Intermediate Similarity	0.7558	NPC474634
Intermediate Similarity	0.7558	NPC475789
Intermediate Similarity	0.7558	NPC477818
Intermediate Similarity	0.7558	NPC317458
Intermediate Similarity	0.7532	NPC272125
Intermediate Similarity	0.7531	NPC469534
Intermediate Similarity	0.7531	NPC91858
Intermediate Similarity	0.7531	NPC476366
Intermediate Similarity	0.7531	NPC306727
Intermediate Similarity	0.7531	NPC201048
Intermediate Similarity	0.7531	NPC471797
Intermediate Similarity	0.7531	NPC469533
Intermediate Similarity	0.7531	NPC469593
Intermediate Similarity	0.7529	NPC82986
Intermediate Similarity	0.7529	NPC470383
Intermediate Similarity	0.7529	NPC474759
Intermediate Similarity	0.7529	NPC474752
Intermediate Similarity	0.7529	NPC474731
Intermediate Similarity	0.7529	NPC7505
Intermediate Similarity	0.7529	NPC23852
Intermediate Similarity	0.7529	NPC209620
Intermediate Similarity	0.7529	NPC474683
Intermediate Similarity	0.7528	NPC2158
Intermediate Similarity	0.7528	NPC474668
Intermediate Similarity	0.75	NPC219940
Intermediate Similarity	0.75	NPC164022
Intermediate Similarity	0.75	NPC291379
Intermediate Similarity	0.75	NPC261266
Intermediate Similarity	0.75	NPC6391
Intermediate Similarity	0.75	NPC201273
Intermediate Similarity	0.75	NPC24277
Intermediate Similarity	0.75	NPC94462
Intermediate Similarity	0.7471	NPC474047
Intermediate Similarity	0.7471	NPC209802
Intermediate Similarity	0.7471	NPC475798
Intermediate Similarity	0.7471	NPC478102
Intermediate Similarity	0.7471	NPC127606
Intermediate Similarity	0.7471	NPC470077
Intermediate Similarity	0.7471	NPC205845
Intermediate Similarity	0.747	NPC91594
Intermediate Similarity	0.747	NPC471798
Intermediate Similarity	0.747	NPC130136
Intermediate Similarity	0.747	NPC477924
Intermediate Similarity	0.747	NPC470711
Intermediate Similarity	0.747	NPC31037
Intermediate Similarity	0.747	NPC470758
Intermediate Similarity	0.7468	NPC9942
Intermediate Similarity	0.7468	NPC476431
Intermediate Similarity	0.7467	NPC475251
Intermediate Similarity	0.7444	NPC470361
Intermediate Similarity	0.7442	NPC5985
Intermediate Similarity	0.7442	NPC50964
Intermediate Similarity	0.7442	NPC470049
Intermediate Similarity	0.7442	NPC189972
Intermediate Similarity	0.7442	NPC87489
Intermediate Similarity	0.7442	NPC101462
Intermediate Similarity	0.7439	NPC32832
Intermediate Similarity	0.7439	NPC118508
Intermediate Similarity	0.7439	NPC121744
Intermediate Similarity	0.7439	NPC322353

Drug Structure

NPD7509 OpenBabel08211712022D 38 40 0 0 1 0 0 0 0 0999 V2000 -1.6744 1.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 2.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4175 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0596 1.9475 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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -0.4898 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 -3.0085 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 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 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 0.4612 0.0000 C 0 0 2 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 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3686 0.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6286 0.3544 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4207 -0.6237 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3196 1.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5275 2.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 4 21 2 0 0 0 0 6 29 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 22 2 0 0 0 0 11 23 2 0 0 0 0 12 13 1 0 0 0 0 12 26 2 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 28 1 0 0 0 0 16 30 1 0 0 0 0 17 23 1 0 0 0 0 17 25 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 33 1 0 0 0 0 20 3 1 1 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 27 1 0 0 0 0 24 19 1 1 0 0 0 25 34 1 6 0 0 0 26 28 1 0 0 0 0 27 28 1 1 0 0 0 28 5 1 1 0 0 0 29 30 1 0 0 0 0 29 35 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015179
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	492.34
ALogP	-0.2045
MLogP	4.21
XLogP	6.64
HDA	3
HBD	3
Rotatable Bonds	18
TPSA	60.69
RO5 Violation	1