NPASS drugs

Drug Information

Drug ID:	NPD7840
Drug Name:	Fusafungine
Molecular Formula:	C33H57N3O9
Canonical SMILES:	CC(C1OC(=O)[C@H](C(C)C)N(C)C(=O)C(OC(=O)[C@@H](N(C(=O)C(OC(=O)[C@@H](N(C1=O)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C
Standard InCHI:	InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25?,26?,27?/m0/s1
Standard InCHIKey:	MIZMDSVSLSIMSC-OGLSAIDSSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD7840

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	125
0.1-0.2	11518
0.2-0.3	14154
0.3-0.4	4315
0.4-0.5	613
0.5-0.6	123
0.6-0.7	30
0.7-0.8	4
0.8-0.85	1
0.85-0.9	2
0.9-0.95	2
0.95-1	3

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	1.0	NPC29598
High Similarity	1.0	NPC212866
High Similarity	0.9841	NPC10716
High Similarity	0.9403	NPC178919
High Similarity	0.9403	NPC263281
High Similarity	0.8873	NPC473741
High Similarity	0.8873	NPC477145
Intermediate Similarity	0.84	NPC246005
Intermediate Similarity	0.7093	NPC474576
Intermediate Similarity	0.7011	NPC471098
Intermediate Similarity	0.7011	NPC173763
Intermediate Similarity	0.7011	NPC62263
Remote Similarity	0.6977	NPC474593
Remote Similarity	0.6977	NPC475801
Remote Similarity	0.6923	NPC220234
Remote Similarity	0.6897	NPC476019
Remote Similarity	0.6739	NPC475440
Remote Similarity	0.6702	NPC124554
Remote Similarity	0.6702	NPC5864
Remote Similarity	0.6702	NPC301148
Remote Similarity	0.6632	NPC198344
Remote Similarity	0.6562	NPC323720
Remote Similarity	0.6562	NPC124549
Remote Similarity	0.6489	NPC13175
Remote Similarity	0.6489	NPC475791
Remote Similarity	0.6383	NPC475758
Remote Similarity	0.6364	NPC171734
Remote Similarity	0.6364	NPC67009
Remote Similarity	0.6364	NPC314273
Remote Similarity	0.6364	NPC193280
Remote Similarity	0.6354	NPC475149
Remote Similarity	0.6354	NPC471097
Remote Similarity	0.6327	NPC475637
Remote Similarity	0.6324	NPC35816
Remote Similarity	0.6324	NPC325180
Remote Similarity	0.6292	NPC322966
Remote Similarity	0.6235	NPC53858
Remote Similarity	0.6235	NPC84128
Remote Similarity	0.6154	NPC477538
Remote Similarity	0.6125	NPC141325
Remote Similarity	0.6076	NPC478256
Remote Similarity	0.6049	NPC138435
Remote Similarity	0.5914	NPC315237
Remote Similarity	0.5904	NPC476324
Remote Similarity	0.5904	NPC476130
Remote Similarity	0.5882	NPC31756
Remote Similarity	0.5875	NPC476285
Remote Similarity	0.5875	NPC476291
Remote Similarity	0.5833	NPC473597
Remote Similarity	0.5814	NPC476243
Remote Similarity	0.5814	NPC476156
Remote Similarity	0.5814	NPC476117
Remote Similarity	0.5814	NPC476137
Remote Similarity	0.5783	NPC86064
Remote Similarity	0.5783	NPC327272
Remote Similarity	0.5769	NPC322319
Remote Similarity	0.5769	NPC326651
Remote Similarity	0.5769	NPC325117
Remote Similarity	0.5758	NPC188785
Remote Similarity	0.5747	NPC476302
Remote Similarity	0.5663	NPC43219
Remote Similarity	0.5663	NPC476248
Remote Similarity	0.5641	NPC128559
Remote Similarity	0.5625	NPC306696
Remote Similarity	0.5618	NPC235078

Drug Structure

NPD7840 OpenBabel08211712032D 45 45 0 0 1 0 0 0 0 0999 V2000 -4.4632 -5.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1364 -6.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1777 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 -2.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6688 1.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2964 1.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3008 -7.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3268 -6.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1473 -1.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4480 -2.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 0.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 1.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3116 -6.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 -2.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 -5.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 -3.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3116 0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 -6.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8053 -2.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5088 0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 -4.9115 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8508 -3.2057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9696 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -5.4115 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8204 -2.2057 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9848 -5.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5088 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 -4.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5088 -4.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 0.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 -5.4115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 -2.2057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 -6.5851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 -0.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 -0.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 -4.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 -4.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 1.1736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8204 -3.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 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 17 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 21 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 16 1 1 0 0 0 22 31 1 0 0 0 0 22 34 1 0 0 0 0 23 17 1 1 0 0 0 23 32 1 0 0 0 0 23 36 1 0 0 0 0 24 18 1 1 0 0 0 24 33 1 0 0 0 0 24 35 1 0 0 0 0 25 28 1 0 0 0 0 25 44 1 0 0 0 0 26 29 1 0 0 0 0 26 43 1 0 0 0 0 27 30 1 0 0 0 0 27 45 1 0 0 0 0 28 34 1 0 0 0 0 28 37 2 0 0 0 0 29 35 1 0 0 0 0 29 38 2 0 0 0 0 30 36 1 0 0 0 0 30 39 2 0 0 0 0 31 40 2 0 0 0 0 31 43 1 0 0 0 0 32 41 2 0 0 0 0 32 44 1 0 0 0 0 33 42 2 0 0 0 0 33 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001659
DrugBank	DB08965
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3084092
ChEBI
CAS Number	1393-87-9

Drug Properties

Molecular Weight	639.41
ALogP	0.624
MLogP	3.77
XLogP	4.137
HDA	12
HBD	0
Rotatable Bonds	21
TPSA	139.83
RO5 Violation	1