NPASS drugs

Drug Information

Drug ID:	NPD7090
Drug Name:
Molecular Formula:	C28H36N2O7
Canonical SMILES:	COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)CCN(CCN(C)C)C
Standard InCHI:	"InChI=1S/C28H36N2O7/c1-29(2)8-9-30(3)7-6-17-18-12-21-22(37-15-36-21)13-19(18)25(26-20(17)14-35-28(26)32)16-10-23(33-4)27(31)24(11-16)34-5/h10-13,17,20,25-26,31H,6-9,14-15H2,1-5H3/t17-,20-,25-,26+/m1/s1"
Standard InCHIKey:	KLCCMMSKRMSMKI-QVNMXXJYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7090

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	101875
0.1-0.2	104102
0.2-0.3	5472
0.3-0.4	221
0.4-0.5	62
0.5-0.6	8
0.6-0.7	0
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	0.5513	NPC30009
Remote Similarity	0.5513	NPC103197
Remote Similarity	0.5443	NPC91634
Remote Similarity	0.5443	NPC150943
Remote Similarity	0.5443	NPC268718
Remote Similarity	0.506	NPC18980
Remote Similarity	0.506	NPC163527
Remote Similarity	0.506	NPC8838

Drug Structure

NPD7090 OpenBabel08211711362D 38 42 0 0 1 0 0 0 0 0999 V2000 5.0029 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1932 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5418 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0029 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4049 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -4.0000 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 5.9540 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 16 2 0 0 0 0 10 23 1 0 0 0 0 11 16 1 0 0 0 0 11 24 2 0 0 0 0 12 18 2 0 0 0 0 12 21 1 0 0 0 0 13 19 2 0 0 0 0 13 22 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 6 1 6 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 25 1 0 0 0 0 20 14 1 6 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 27 2 0 0 0 0 23 33 1 0 0 0 0 24 27 1 0 0 0 0 24 34 1 0 0 0 0 25 16 1 1 0 0 0 25 26 1 0 0 0 0 26 28 1 1 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 28 35 1 0 0 0 0 31 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000290
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918225
ChEBI
CAS Number

Drug Properties

Molecular Weight	512.25
ALogP	-1.3526
MLogP	3.55
XLogP	1.708
HDA	4
HBD	1
Rotatable Bonds	15
TPSA	89.93
RO5 Violation	0