NPASS drugs

Drug Information

Drug ID:	NPD7699
Drug Name:	Sabarubicin
Molecular Formula:	C32H37NO13
Canonical SMILES:	OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](O)[C@H]([C@@H](O2)C)O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2
Standard InCHI:	"InChI=1S/C32H37NO13/c1-12-26(37)17(33)7-21(43-12)46-31-13(2)44-22(8-18(31)35)45-19-10-32(42,20(36)11-34)9-16-23(19)30(41)25-24(29(16)40)27(38)14-5-3-4-6-15(14)28(25)39/h3-6,12-13,17-19,21-22,26,31,34-35,37,40-42H,7-11,33H2,1-2H3/t12-,13-,17-,18-,19-,21-,22-,26+,31-,32-/m0/s1"
Standard InCHIKey:	VQHRZZISQVWPLK-LLKZIRPDSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7699

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	57513
0.1-0.2	150690
0.2-0.3	3137
0.3-0.4	228
0.4-0.5	115
0.5-0.6	32
0.6-0.7	10
0.7-0.8	8
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Intermediate Similarity	0.7532	NPC569653
Intermediate Similarity	0.7532	NPC611971
Intermediate Similarity	0.7093	NPC261012
Intermediate Similarity	0.7093	NPC314738
Intermediate Similarity	0.7093	NPC23467
Intermediate Similarity	0.7093	NPC599904
Intermediate Similarity	0.7011	NPC468994
Intermediate Similarity	0.7011	NPC599791
Remote Similarity	0.6364	NPC55094
Remote Similarity	0.6364	NPC109403
Remote Similarity	0.6364	NPC37318
Remote Similarity	0.6364	NPC559703
Remote Similarity	0.6364	NPC612087
Remote Similarity	0.6292	NPC487573
Remote Similarity	0.6292	NPC611676
Remote Similarity	0.6	NPC57174
Remote Similarity	0.6	NPC547493
Remote Similarity	0.6	NPC560300
Remote Similarity	0.5977	NPC303373
Remote Similarity	0.5977	NPC517282
Remote Similarity	0.5977	NPC541278
Remote Similarity	0.5977	NPC602774
Remote Similarity	0.5934	NPC487390
Remote Similarity	0.587	NPC549797
Remote Similarity	0.587	NPC601855
Remote Similarity	0.5778	NPC503116
Remote Similarity	0.5761	NPC510219
Remote Similarity	0.5761	NPC572620
Remote Similarity	0.5745	NPC580365
Remote Similarity	0.5745	NPC594153
Remote Similarity	0.5714	NPC532268
Remote Similarity	0.5714	NPC574720
Remote Similarity	0.5714	NPC582713
Remote Similarity	0.5714	NPC603200
Remote Similarity	0.5684	NPC487386
Remote Similarity	0.5464	NPC505892
Remote Similarity	0.5464	NPC548484
Remote Similarity	0.5464	NPC575491
Remote Similarity	0.5464	NPC596187
Remote Similarity	0.5347	NPC558539
Remote Similarity	0.5347	NPC559618
Remote Similarity	0.5347	NPC573204
Remote Similarity	0.5326	NPC553292
Remote Similarity	0.5263	NPC569191
Remote Similarity	0.5152	NPC524103
Remote Similarity	0.5152	NPC551304
Remote Similarity	0.5104	NPC515159
Remote Similarity	0.5104	NPC517461
Remote Similarity	0.5098	NPC522622
Remote Similarity	0.5053	NPC502879

Drug Structure

NPD7699 OpenBabel08211712032D 54 59 0 0 1 0 0 0 0 0999 V2000 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 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 1.7321 -3.0000 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 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 1 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 1.7321 -2.0000 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 -7.7942 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5000 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 1 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 1.7321 -0.0000 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 -7.7942 1.5000 0.0000 C 0 0 2 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 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 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 -0.5000 3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 3.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 14 2 0 0 0 0 6 15 2 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 8 18 1 0 0 0 0 8 22 1 0 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 10 19 1 0 0 0 0 10 32 1 0 0 0 0 11 20 1 0 0 0 0 11 34 1 0 0 0 0 12 1 1 1 0 0 0 12 26 1 0 0 0 0 12 43 1 0 0 0 0 13 2 1 1 0 0 0 13 31 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 23 1 0 0 0 0 16 29 2 0 0 0 0 17 26 1 0 0 0 0 17 33 1 1 0 0 0 18 31 1 0 0 0 0 18 35 1 1 0 0 0 19 23 1 0 0 0 0 19 45 1 1 0 0 0 20 36 2 0 0 0 0 21 43 1 0 0 0 0 21 46 1 6 0 0 0 22 44 1 0 0 0 0 22 45 1 6 0 0 0 23 30 2 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 24 29 1 0 0 0 0 25 28 1 0 0 0 0 25 30 1 0 0 0 0 26 37 1 1 0 0 0 27 38 2 0 0 0 0 28 39 2 0 0 0 0 29 40 1 0 0 0 0 30 41 1 0 0 0 0 31 46 1 6 0 0 0 32 20 1 6 0 0 0 32 42 1 0 0 0 0 33 47 1 0 0 0 0 33 48 1 0 0 0 0 34 49 1 0 0 0 0 35 50 1 0 0 0 0 37 51 1 0 0 0 0 40 52 1 0 0 0 0 41 53 1 0 0 0 0 42 54 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	643.23
ALogP	-5.3912
MLogP	3.44
XLogP	-1.046
HDA	12
HBD	7
Rotatable Bonds	15
TPSA	235.53
RO5 Violation	2