NPASS drugs

Drug Information

Drug ID:	NPD5569
Drug Name:
Molecular Formula:	C23H26ClNO5S2
Canonical SMILES:	Clc1ccc(cc1)S(=O)(=O)NCCCCc1cc(c2c1ccc(cc2)C(C)C)S(=O)(=O)[O-]
Standard InCHI:	InChI=1S/C23H26ClNO5S2/c1-16(2)17-6-12-21-18(15-23(32(28,29)30)22(21)13-7-17)5-3-4-14-25-31(26,27)20-10-8-19(24)9-11-20/h6-13,15-16,25H,3-5,14H2,1-2H3,(H,28,29,30)/p-1
Standard InCHIKey:	ONMQCKPUEFDWIX-UHFFFAOYSA-M
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5569

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	291
0.1-0.2	2407
0.2-0.3	12430
0.3-0.4	14111
0.4-0.5	1549
0.5-0.6	98
0.6-0.7	4
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 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
Remote Similarity	0.6591	NPC476440
Remote Similarity	0.6364	NPC35599
Remote Similarity	0.6179	NPC317400
Remote Similarity	0.6071	NPC302129
Remote Similarity	0.5932	NPC133162
Remote Similarity	0.5847	NPC125549
Remote Similarity	0.5841	NPC276699
Remote Similarity	0.5826	NPC67863
Remote Similarity	0.5821	NPC313981
Remote Similarity	0.5818	NPC297358
Remote Similarity	0.5766	NPC229235
Remote Similarity	0.5752	NPC122327
Remote Similarity	0.5752	NPC112609
Remote Similarity	0.5752	NPC113000
Remote Similarity	0.5739	NPC290638
Remote Similarity	0.5727	NPC22760
Remote Similarity	0.5714	NPC320656
Remote Similarity	0.5656	NPC60408
Remote Similarity	0.5652	NPC139658
Remote Similarity	0.5603	NPC98269
Remote Similarity	0.5603	NPC325662

Drug Structure

NPD5569 OpenBabel08211708292D 33 35 0 0 0 0 0 0 0 0999 V2000 -8.0344 1.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8754 -0.1483 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 -0.8660 2.5000 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 -5.4149 1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6206 2.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5415 1.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0450 3.2766 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 -3.5686 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0833 0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3402 1.4990 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 -3.0000 -0.0000 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 -4.3776 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 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 -4.0400 5.5227 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.3603 6.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8671 4.7092 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 -4.9535 5.1160 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 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 4 1 0 0 0 0 3 5 1 0 0 0 0 4 14 1 0 0 0 0 5 18 1 0 0 0 0 6 12 1 0 0 0 0 6 17 2 0 0 0 0 7 13 2 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 19 2 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 22 1 0 0 0 0 14 25 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 18 21 1 0 0 0 0 19 24 1 0 0 0 0 20 31 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 32 1 0 0 0 0 25 31 1 0 0 0 0 25 33 1 0 0 0 0 26 31 2 0 0 0 0 27 31 2 0 0 0 0 28 32 1 0 0 0 0 29 32 2 0 0 0 0 30 32 2 0 0 0 0 M CHG 1 28 -1 M END $$$$

External Identifiers

TTD	DIB015132
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23661969
ChEBI
CAS Number

Drug Properties

Molecular Weight	494.09
ALogP	-1.3406
MLogP	3
XLogP	6.421
HDA	6
HBD	1
Rotatable Bonds	13
TPSA	120.13
RO5 Violation	1