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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	124258
0.1-0.2	83993
0.2-0.3	3354
0.3-0.4	70
0.4-0.5	26
0.5-0.6	10
0.6-0.7	7
0.7-0.8	10
0.8-0.85	7
0.85-0.9	1
0.9-0.95	0
0.95-1	4

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC212866
High Similarity	1.0	NPC490807
High Similarity	1.0	NPC490797
High Similarity	1.0	NPC510222
High Similarity	0.8519	NPC10716
Intermediate Similarity	0.8214	NPC178919
Intermediate Similarity	0.8214	NPC490806
Intermediate Similarity	0.8214	NPC490799
Intermediate Similarity	0.8214	NPC533239
Intermediate Similarity	0.8214	NPC603663
Intermediate Similarity	0.8214	NPC568132
Intermediate Similarity	0.8214	NPC572281
Intermediate Similarity	0.7931	NPC29598
Intermediate Similarity	0.75	NPC609395
Intermediate Similarity	0.75	NPC606384
Intermediate Similarity	0.7419	NPC263281
Intermediate Similarity	0.7419	NPC527446
Intermediate Similarity	0.7419	NPC553172
Intermediate Similarity	0.7241	NPC525224
Intermediate Similarity	0.7188	NPC522321
Intermediate Similarity	0.7188	NPC545893
Intermediate Similarity	0.7188	NPC589959
Remote Similarity	0.6765	NPC549403
Remote Similarity	0.6216	NPC473741
Remote Similarity	0.6053	NPC246005
Remote Similarity	0.6053	NPC526222
Remote Similarity	0.6	NPC533049
Remote Similarity	0.6	NPC604030
Remote Similarity	0.6	NPC573045
Remote Similarity	0.5897	NPC511692
Remote Similarity	0.5897	NPC515991
Remote Similarity	0.5897	NPC572547
Remote Similarity	0.5806	NPC214914
Remote Similarity	0.5806	NPC550429
Remote Similarity	0.5806	NPC556204
Remote Similarity	0.5676	NPC477145
Remote Similarity	0.5526	NPC507779
Remote Similarity	0.5366	NPC508390
Remote Similarity	0.5349	NPC529583

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