NPASS drugs

Drug Information

Drug ID:	NPD7211
Drug Name:
Molecular Formula:	C29H31NO11S
Canonical SMILES:	C[C@@H]1OC(C[C@@H]([C@@H]1OS(=O)(=O)C)N1CC1)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C
Standard InCHI:	"InChI=1S/C29H31NO11S/c1-13-28(41-42(3,37)38)18(30-8-9-30)10-20(39-13)40-19-12-29(36,14(2)31)11-17-21(19)27(35)23-22(26(17)34)24(32)15-6-4-5-7-16(15)25(23)33/h4-7,13,18-20,28,34-36H,8-12H2,1-3H3/t13-,18-,19-,20?,28+,29-/m0/s1"
Standard InCHIKey:	VMDWTZZCNDEKIO-MPBJIDKLSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7211

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	65765
0.1-0.2	143443
0.2-0.3	2147
0.3-0.4	187
0.4-0.5	180
0.5-0.6	16
0.6-0.7	2
0.7-0.8	0
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
Remote Similarity	0.6125	NPC569653
Remote Similarity	0.6125	NPC611971
Remote Similarity	0.5347	NPC20134
Remote Similarity	0.5347	NPC586467
Remote Similarity	0.5347	NPC596912
Remote Similarity	0.5269	NPC518169
Remote Similarity	0.5165	NPC55094
Remote Similarity	0.5165	NPC109403
Remote Similarity	0.5165	NPC37318
Remote Similarity	0.5165	NPC559703
Remote Similarity	0.5165	NPC612087
Remote Similarity	0.5158	NPC505892
Remote Similarity	0.5158	NPC548484
Remote Similarity	0.5158	NPC575491
Remote Similarity	0.5158	NPC596187
Remote Similarity	0.5111	NPC560000
Remote Similarity	0.5109	NPC487573
Remote Similarity	0.5109	NPC611676

Drug Structure

NPD7211 OpenBabel08211711362D 45 50 0 0 1 0 0 0 0 0999 V2000 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -7.0000 0.0000 C 0 0 0 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 -1.0000 -3.0000 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 6.0622 -1.5000 0.0000 C 0 0 0 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 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6962 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -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 1 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 2.5981 -2.5000 0.0000 C 0 0 3 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 6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -5.5000 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 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 -0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 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 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 -0.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 0 0 0 3 42 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 15 2 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 30 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 12 19 1 0 0 0 0 12 29 1 0 0 0 0 13 1 1 6 0 0 0 13 28 1 0 0 0 0 13 39 1 0 0 0 0 14 31 2 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 21 1 0 0 0 0 17 26 2 0 0 0 0 18 10 1 6 0 0 0 18 28 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 1 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 27 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 32 2 0 0 0 0 25 33 2 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 28 41 1 6 0 0 0 29 14 1 6 0 0 0 29 36 1 0 0 0 0 34 43 1 0 0 0 0 35 44 1 0 0 0 0 36 45 1 0 0 0 0 37 42 2 0 0 0 0 38 42 2 0 0 0 0 41 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002017
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	601.16
ALogP	-2.7389
MLogP	3.22
XLogP	-0.585
HDA	10
HBD	3
Rotatable Bonds	12
TPSA	185.12
RO5 Violation	0