NPASS drugs

Drug Information

Drug ID:	NPD7058
Drug Name:	"prednisolone sodium metazoate (COLAL), Alizyme"
Molecular Formula:	C28H32O9S
Canonical SMILES:	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)COC(=O)c1cccc(c1)S(=O)(=O)[O-])C)C
Standard InCHI:	"InChI=1S/C28H32O9S/c1-26-10-8-18(29)13-17(26)6-7-20-21-9-11-28(33,27(21,2)14-22(30)24(20)26)23(31)15-37-25(32)16-4-3-5-19(12-16)38(34,35)36/h3-5,8,10,12-13,20-22,24,30,33H,6-7,9,11,14-15H2,1-2H3,(H,34,35,36)/p-1/t20-,21-,22-,24+,26-,27-,28-/m0/s1"
Standard InCHIKey:	WVKSUFYQOHQCMM-YGZHYJPASA-M
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7058

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	44277
0.1-0.2	162852
0.2-0.3	4491
0.3-0.4	92
0.4-0.5	22
0.5-0.6	3
0.6-0.7	3
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	0.6456	NPC44063
Remote Similarity	0.6456	NPC235800
Remote Similarity	0.6456	NPC611921
Remote Similarity	0.5625	NPC334061
Remote Similarity	0.5625	NPC611819
Remote Similarity	0.506	NPC530777

Drug Structure

NPD7058 OpenBabel08211711362D 40 44 0 0 1 0 0 0 0 0999 V2000 5.4323 2.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2433 4.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 2.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5374 4.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8075 4.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9255 1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 6.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1959 2.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6853 6.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0632 2.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0071 4.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 4.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 2.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3335 3.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8739 4.6875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1440 5.3443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7369 3.4236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5482 5.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 3.7271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6988 2.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3999 3.0703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2109 5.0408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4811 5.6976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6154 1.0772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5332 2.4637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 5.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 2.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 6.3537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9808 -0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9808 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 3.9233 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 5.2626 1.8074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7517 7.3345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 16 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 26 1 0 0 0 0 11 28 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 22 1 0 0 0 0 14 27 1 0 0 0 0 15 23 1 0 0 0 0 15 37 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 29 2 0 0 0 0 19 38 1 0 0 0 0 20 7 1 6 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 27 1 1 0 0 0 22 24 1 0 0 0 0 22 30 1 1 0 0 0 23 31 2 0 0 0 0 24 26 1 1 0 0 0 25 32 2 0 0 0 0 25 37 1 0 0 0 0 26 1 1 1 0 0 0 27 28 1 6 0 0 0 28 23 1 1 0 0 0 28 33 1 0 0 0 0 30 39 1 0 0 0 0 33 40 1 0 0 0 0 34 38 1 0 0 0 0 35 38 2 0 0 0 0 36 38 2 0 0 0 0 M CHG 1 34 -1 M END $$$$

External Identifiers

TTD	DIB001097
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	543.17
ALogP	-1.7078
MLogP	3.44
XLogP	1.664
HDA	9
HBD	2
Rotatable Bonds	11
TPSA	166.48
RO5 Violation	0