NPASS drugs

Drug Information

Drug ID:	NPD7571
Drug Name:
Molecular Formula:	C31H33NO7
Canonical SMILES:	CCCCc1ccc2c(n1)[C@H]([C@@H]([C@H]2c1ccc2c(c1)OCO2)C(=O)O)c1ccc(cc1C[C@@H](C(=O)O)C)OC
Standard InCHI:	InChI=1S/C31H33NO7/c1-4-5-6-20-8-10-23-26(18-7-12-24-25(15-18)39-16-38-24)28(31(35)36)27(29(23)32-20)22-11-9-21(37-3)14-19(22)13-17(2)30(33)34/h7-12,14-15,17,26-28H,4-6,13,16H2,1-3H3,(H,33,34)(H,35,36)/t17-,26-,27-,28+/m0/s1
Standard InCHIKey:	IUHMIOAKWHUFKU-YINIXLNUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7571

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	294
0.1-0.2	1288
0.2-0.3	3893
0.3-0.4	8609
0.4-0.5	7243
0.5-0.6	7680
0.6-0.7	1705
0.7-0.8	175
0.8-0.85	3
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	0.8119	NPC477019
Intermediate Similarity	0.8061	NPC204385
Intermediate Similarity	0.8041	NPC206201
Intermediate Similarity	0.7971	NPC313189
Intermediate Similarity	0.795	NPC195268
Intermediate Similarity	0.795	NPC133140
Intermediate Similarity	0.7941	NPC234197
Intermediate Similarity	0.7885	NPC135549
Intermediate Similarity	0.7867	NPC53069
Intermediate Similarity	0.7867	NPC202768
Intermediate Similarity	0.7867	NPC296482
Intermediate Similarity	0.783	NPC236668
Intermediate Similarity	0.7793	NPC146976
Intermediate Similarity	0.7784	NPC312872
Intermediate Similarity	0.7783	NPC251160
Intermediate Similarity	0.7783	NPC96405
Intermediate Similarity	0.7783	NPC171409
Intermediate Similarity	0.7758	NPC253675
Intermediate Similarity	0.7713	NPC22481
Intermediate Similarity	0.7696	NPC174049
Intermediate Similarity	0.7665	NPC210296
Intermediate Similarity	0.7658	NPC278525
Intermediate Similarity	0.7644	NPC108342
Intermediate Similarity	0.7633	NPC476578
Intermediate Similarity	0.7633	NPC4071
Intermediate Similarity	0.7633	NPC476582
Intermediate Similarity	0.763	NPC474595
Intermediate Similarity	0.7617	NPC472098
Intermediate Similarity	0.7611	NPC182907
Intermediate Similarity	0.7611	NPC189903
Intermediate Similarity	0.7606	NPC188420
Intermediate Similarity	0.7604	NPC204446
Intermediate Similarity	0.7581	NPC149471
Intermediate Similarity	0.7581	NPC271215
Intermediate Similarity	0.7577	NPC166722
Intermediate Similarity	0.7536	NPC16452
Intermediate Similarity	0.7536	NPC36229
Intermediate Similarity	0.7536	NPC476581
Intermediate Similarity	0.7535	NPC202605
Intermediate Similarity	0.7535	NPC112206
Intermediate Similarity	0.7534	NPC246381
Intermediate Similarity	0.7479	NPC183537
Intermediate Similarity	0.7466	NPC118121
Intermediate Similarity	0.7466	NPC280272
Intermediate Similarity	0.7465	NPC235076
Intermediate Similarity	0.7443	NPC100079
Intermediate Similarity	0.7443	NPC23614
Intermediate Similarity	0.7442	NPC290689
Intermediate Similarity	0.7427	NPC114335
Intermediate Similarity	0.7427	NPC280964
Intermediate Similarity	0.7427	NPC141915
Intermediate Similarity	0.7414	NPC124313
Intermediate Similarity	0.7409	NPC46451
Intermediate Similarity	0.7409	NPC148409
Intermediate Similarity	0.7406	NPC207971
Intermediate Similarity	0.7404	NPC77878
Intermediate Similarity	0.7403	NPC207283
Intermediate Similarity	0.7403	NPC84164
Intermediate Similarity	0.7393	NPC31930
Intermediate Similarity	0.7387	NPC210434
Intermediate Similarity	0.7359	NPC475844
Intermediate Similarity	0.7358	NPC135887
Intermediate Similarity	0.7358	NPC199277
Intermediate Similarity	0.7345	NPC24019
Intermediate Similarity	0.7339	NPC474594
Intermediate Similarity	0.7336	NPC300156
Intermediate Similarity	0.7333	NPC71124
Intermediate Similarity	0.7327	NPC87413
Intermediate Similarity	0.7316	NPC168922
Intermediate Similarity	0.7301	NPC274640
Intermediate Similarity	0.7299	NPC287437
Intermediate Similarity	0.729	NPC268077
Intermediate Similarity	0.7288	NPC134637
Intermediate Similarity	0.7285	NPC473822
Intermediate Similarity	0.7285	NPC96321
Intermediate Similarity	0.7281	NPC470020
Intermediate Similarity	0.7265	NPC280799
Intermediate Similarity	0.7265	NPC60621
Intermediate Similarity	0.7248	NPC220337
Intermediate Similarity	0.7243	NPC223427
Intermediate Similarity	0.7237	NPC476999
Intermediate Similarity	0.7232	NPC122463
Intermediate Similarity	0.7232	NPC144452
Intermediate Similarity	0.7225	NPC254957
Intermediate Similarity	0.7222	NPC4687
Intermediate Similarity	0.7222	NPC188400
Intermediate Similarity	0.722	NPC284685
Intermediate Similarity	0.722	NPC472099
Intermediate Similarity	0.722	NPC54066
Intermediate Similarity	0.7217	NPC5374
Intermediate Similarity	0.7217	NPC280714
Intermediate Similarity	0.7208	NPC24954
Intermediate Similarity	0.7207	NPC473041
Intermediate Similarity	0.7205	NPC474192
Intermediate Similarity	0.7205	NPC475720
Intermediate Similarity	0.7202	NPC471304
Intermediate Similarity	0.7195	NPC152768
Intermediate Similarity	0.7195	NPC148183
Intermediate Similarity	0.719	NPC191489
Intermediate Similarity	0.7185	NPC302807
Intermediate Similarity	0.7182	NPC266931
Intermediate Similarity	0.7176	NPC323345
Intermediate Similarity	0.7176	NPC470164
Intermediate Similarity	0.7171	NPC320394
Intermediate Similarity	0.7162	NPC474688
Intermediate Similarity	0.7155	NPC476995
Intermediate Similarity	0.7149	NPC129897
Intermediate Similarity	0.7149	NPC15406
Intermediate Similarity	0.7143	NPC321428
Intermediate Similarity	0.7143	NPC174760
Intermediate Similarity	0.7143	NPC90875
Intermediate Similarity	0.7136	NPC264176
Intermediate Similarity	0.7131	NPC1608
Intermediate Similarity	0.713	NPC233334
Intermediate Similarity	0.713	NPC184408
Intermediate Similarity	0.713	NPC137929
Intermediate Similarity	0.713	NPC164374
Intermediate Similarity	0.7124	NPC51388
Intermediate Similarity	0.7115	NPC183805
Intermediate Similarity	0.7112	NPC295228
Intermediate Similarity	0.711	NPC39679
Intermediate Similarity	0.7101	NPC194040
Intermediate Similarity	0.7097	NPC45190
Intermediate Similarity	0.7095	NPC226708
Intermediate Similarity	0.7095	NPC303374
Intermediate Similarity	0.7094	NPC41501
Intermediate Similarity	0.7094	NPC475816
Intermediate Similarity	0.7093	NPC21638
Intermediate Similarity	0.7089	NPC23080
Intermediate Similarity	0.7089	NPC193906
Intermediate Similarity	0.7087	NPC217176
Intermediate Similarity	0.7087	NPC201508
Intermediate Similarity	0.7085	NPC169402
Intermediate Similarity	0.7083	NPC317572
Intermediate Similarity	0.7074	NPC476997
Intermediate Similarity	0.7074	NPC311906
Intermediate Similarity	0.7073	NPC88923
Intermediate Similarity	0.7073	NPC100734
Intermediate Similarity	0.7073	NPC315634
Intermediate Similarity	0.7067	NPC469439
Intermediate Similarity	0.7066	NPC318068
Intermediate Similarity	0.7066	NPC13603
Intermediate Similarity	0.7064	NPC193238
Intermediate Similarity	0.7064	NPC193777
Intermediate Similarity	0.7061	NPC200888
Intermediate Similarity	0.7056	NPC207239
Intermediate Similarity	0.7049	NPC89549
Intermediate Similarity	0.7048	NPC469390
Intermediate Similarity	0.7048	NPC94842
Intermediate Similarity	0.7044	NPC84347
Intermediate Similarity	0.7043	NPC476998
Intermediate Similarity	0.7043	NPC476996
Intermediate Similarity	0.7041	NPC26850
Intermediate Similarity	0.704	NPC469928
Intermediate Similarity	0.7037	NPC66815
Intermediate Similarity	0.7032	NPC470931
Intermediate Similarity	0.7028	NPC101312
Intermediate Similarity	0.7027	NPC232225
Intermediate Similarity	0.7027	NPC39500
Intermediate Similarity	0.7026	NPC473105
Intermediate Similarity	0.7026	NPC255800
Intermediate Similarity	0.7026	NPC96584
Intermediate Similarity	0.7025	NPC85879
Intermediate Similarity	0.7025	NPC53255
Intermediate Similarity	0.7025	NPC326930
Intermediate Similarity	0.7025	NPC475301
Intermediate Similarity	0.7024	NPC287588
Intermediate Similarity	0.7019	NPC61350
Intermediate Similarity	0.7018	NPC304183
Intermediate Similarity	0.7014	NPC82541
Intermediate Similarity	0.7013	NPC474701
Intermediate Similarity	0.7009	NPC184680
Intermediate Similarity	0.7009	NPC127085
Intermediate Similarity	0.7009	NPC305984
Intermediate Similarity	0.7005	NPC469440
Intermediate Similarity	0.7004	NPC208364
Intermediate Similarity	0.7	NPC476994
Intermediate Similarity	0.7	NPC469589
Remote Similarity	0.6996	NPC116238
Remote Similarity	0.6996	NPC208898
Remote Similarity	0.6992	NPC119134
Remote Similarity	0.6991	NPC225279
Remote Similarity	0.6991	NPC150239
Remote Similarity	0.6987	NPC470018
Remote Similarity	0.6986	NPC53344
Remote Similarity	0.6986	NPC249583
Remote Similarity	0.6986	NPC315545
Remote Similarity	0.6986	NPC314297
Remote Similarity	0.6983	NPC329982
Remote Similarity	0.6983	NPC471004
Remote Similarity	0.6981	NPC45850
Remote Similarity	0.6981	NPC279401
Remote Similarity	0.6981	NPC79293
Remote Similarity	0.6979	NPC474183
Remote Similarity	0.6979	NPC470785
Remote Similarity	0.6978	NPC303658
Remote Similarity	0.6976	NPC472168
Remote Similarity	0.6972	NPC210256
Remote Similarity	0.6971	NPC473800
Remote Similarity	0.6968	NPC219664

Drug Structure

NPD7571 OpenBabel08211712022D 41 45 0 0 1 0 0 0 0 0999 V2000 -2.6765 2.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7569 -1.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 2.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2577 -3.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 -0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5922 -2.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1237 -4.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 -0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 -1.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1237 -2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5286 -3.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9543 0.6100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2577 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 -1.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1745 -2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 -1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9898 -3.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9898 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 -2.1535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1910 -1.8171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4781 -2.5602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 1.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -3.5384 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 2.1354 2.3325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 1.6280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 -3.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 -4.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 -2.2352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9408 -3.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9408 -2.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1463 2.5416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 -5.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 20 1 0 0 0 0 7 12 2 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 2 0 0 0 0 10 23 1 0 0 0 0 11 22 2 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 15 25 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 2 1 1 0 0 0 17 30 1 0 0 0 0 19 22 1 0 0 0 0 20 32 2 0 0 0 0 21 37 1 0 0 0 0 23 26 1 0 0 0 0 23 29 2 0 0 0 0 24 25 2 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 18 1 1 0 0 0 26 28 1 0 0 0 0 27 22 1 1 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 31 1 6 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 34 40 1 0 0 0 0 36 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011575
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	186002
ChEBI
CAS Number

Drug Properties

Molecular Weight	531.23
ALogP	-0.7643
MLogP	3.99
XLogP	5.845
HDA	5
HBD	2
Rotatable Bonds	15
TPSA	115.18
RO5 Violation	1