NPASS drugs

Drug Information

Drug ID:	NPD6348
Drug Name:
Molecular Formula:	C25H32N4O7S
Canonical SMILES:	COC[C@@H](C(=N[C@H](C(=O)[C@@H]1O[C@H]1C)Cc1ccccc1)O)N=C([C@@H](N=C(c1cnc(s1)C)O)COC)O
Standard InCHI:	InChI=1S/C25H32N4O7S/c1-14-22(36-14)21(30)17(10-16-8-6-5-7-9-16)27-23(31)18(12-34-3)28-24(32)19(13-35-4)29-25(33)20-11-26-15(2)37-20/h5-9,11,14,17-19,22H,10,12-13H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)/t14-,17-,18-,19-,22+/m0/s1
Standard InCHIKey:	MYFDIWRRVDPGPI-UUIKUFGASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6348

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	167
0.1-0.2	1056
0.2-0.3	5286
0.3-0.4	15172
0.4-0.5	7033
0.5-0.6	2019
0.6-0.7	146
0.7-0.8	11
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	0.7989	NPC106235
Intermediate Similarity	0.7989	NPC239660
Intermediate Similarity	0.7742	NPC161143
Intermediate Similarity	0.7513	NPC165538
Intermediate Similarity	0.75	NPC122427
Intermediate Similarity	0.7409	NPC329961
Intermediate Similarity	0.7059	NPC75498
Intermediate Similarity	0.7053	NPC145178
Intermediate Similarity	0.7053	NPC14877
Intermediate Similarity	0.7053	NPC475350

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Drug Structure

NPD6348 OpenBabel08211709092D 40 42 0 0 1 0 0 0 0 0999 V2000 -0.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7139 1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9538 -0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9049 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9049 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 1.2321 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 9.9538 1.1750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 -2.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 2.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 15 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 16 2 0 0 0 0 9 16 1 0 0 0 0 10 16 1 0 0 0 0 11 20 2 0 0 0 0 11 26 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 1 1 6 0 0 0 14 22 1 0 0 0 0 14 36 1 0 0 0 0 15 26 2 0 0 0 0 15 37 1 0 0 0 0 17 10 1 6 0 0 0 17 21 1 0 0 0 0 17 27 1 0 0 0 0 18 12 1 6 0 0 0 18 23 1 0 0 0 0 18 28 1 0 0 0 0 19 13 1 6 0 0 0 19 24 1 0 0 0 0 19 29 1 0 0 0 0 20 25 1 0 0 0 0 20 37 1 0 0 0 0 21 30 2 0 0 0 0 22 21 1 1 0 0 0 22 36 1 0 0 0 0 23 27 2 3 0 0 0 23 31 1 0 0 0 0 24 28 2 3 0 0 0 24 32 1 0 0 0 0 25 29 2 3 0 0 0 25 33 1 0 0 0 0 31 38 1 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002269
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71464415
ChEBI
CAS Number

Drug Properties

Molecular Weight	532.20
ALogP	-0.6663
MLogP	2.89
XLogP	2.23
HDA	11
HBD	3
Rotatable Bonds	21
TPSA	186.96
RO5 Violation	2