NPASS drugs

Drug Information

Drug ID:	NPD3576
Drug Name:
Molecular Formula:	C19H25BN4O4
Canonical SMILES:	CC(C[C@H](B(O)O)N=C([C@H](N=C(c1cnccn1)O)Cc1ccccc1)O)C
Standard InCHI:	InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m1/s1
Standard InCHIKey:	GXJABQQUPOEUTA-NVXWUHKLSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3576

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	218
0.1-0.2	1868
0.2-0.3	10191
0.3-0.4	12512
0.4-0.5	3412
0.5-0.6	1875
0.6-0.7	778
0.7-0.8	36
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.756	NPC469938
Intermediate Similarity	0.75	NPC471313
Intermediate Similarity	0.75	NPC471311
Intermediate Similarity	0.7417	NPC256893
Intermediate Similarity	0.7399	NPC48938
Intermediate Similarity	0.731	NPC150048
Intermediate Similarity	0.731	NPC203754
Intermediate Similarity	0.7303	NPC324611
Intermediate Similarity	0.7262	NPC160105
Intermediate Similarity	0.7229	NPC25899

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Drug Structure

NPD3576 OpenBabel08211703112D 32 33 0 0 1 0 0 0 0 0999 V2000 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 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 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 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 -0.0000 -1.0000 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 N 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 -1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 H 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 -1.7321 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 21 2 0 0 0 0 9 22 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 15 11 1 6 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 10 1 1 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 24 2 3 0 0 0 18 25 1 0 0 0 0 19 23 2 3 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001157
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	93860
ChEBI
CAS Number

Drug Properties

Molecular Weight	384.20
ALogP	-0.7614
MLogP	2.56
XLogP	3.902
HDA	8
HBD	4
Rotatable Bonds	15
TPSA	131.42
RO5 Violation	0