NPASS drugs

Drug Information

Drug ID:	NPD7571
Drug Name:
Molecular Formula:	C31H33NO7
Canonical SMILES:	CCCCc1ccc2c(n1)[C@H]([C@@H]([C@H]2c1ccc2c(c1)OCO2)C(=O)O)c1ccc(cc1C[C@@H](C(=O)O)C)OC
Standard InCHI:	InChI=1S/C31H33NO7/c1-4-5-6-20-8-10-23-26(18-7-12-24-25(15-18)39-16-38-24)28(31(35)36)27(29(23)32-20)22-11-9-21(37-3)14-19(22)13-17(2)30(33)34/h7-12,14-15,17,26-28H,4-6,13,16H2,1-3H3,(H,33,34)(H,35,36)/t17-,26-,27-,28+/m0/s1
Standard InCHIKey:	IUHMIOAKWHUFKU-YINIXLNUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7571

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	294
0.1-0.2	1288
0.2-0.3	3893
0.3-0.4	8609
0.4-0.5	7243
0.5-0.6	7680
0.6-0.7	1705
0.7-0.8	175
0.8-0.85	3
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8119	NPC477019
Intermediate Similarity	0.8061	NPC204385
Intermediate Similarity	0.8041	NPC206201
Intermediate Similarity	0.7971	NPC313189
Intermediate Similarity	0.795	NPC195268
Intermediate Similarity	0.795	NPC133140
Intermediate Similarity	0.7941	NPC234197
Intermediate Similarity	0.7885	NPC135549
Intermediate Similarity	0.7867	NPC53069
Intermediate Similarity	0.7867	NPC202768

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Drug Structure

NPD7571 OpenBabel08211712022D 41 45 0 0 1 0 0 0 0 0999 V2000 -2.6765 2.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7569 -1.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 2.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2577 -3.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 -0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5922 -2.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1237 -4.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 -0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 -1.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1237 -2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5286 -3.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9543 0.6100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2577 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 -1.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1745 -2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 -1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9898 -3.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9898 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 -2.1535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1910 -1.8171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4781 -2.5602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 1.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -3.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1354 2.3325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 1.6280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 -3.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 -4.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 -2.2352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9408 -3.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9408 -2.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1463 2.5416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 -5.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 20 1 0 0 0 0 7 12 2 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 2 0 0 0 0 10 23 1 0 0 0 0 11 22 2 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 15 25 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 2 1 1 0 0 0 17 30 1 0 0 0 0 19 22 1 0 0 0 0 20 32 2 0 0 0 0 21 37 1 0 0 0 0 23 26 1 0 0 0 0 23 29 2 0 0 0 0 24 25 2 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 18 1 1 0 0 0 26 28 1 0 0 0 0 27 22 1 1 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 31 1 6 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 34 40 1 0 0 0 0 36 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011575
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	186002
ChEBI
CAS Number

Drug Properties

Molecular Weight	531.23
ALogP	-0.7643
MLogP	3.99
XLogP	5.845
HDA	5
HBD	2
Rotatable Bonds	15
TPSA	115.18
RO5 Violation	1